MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

COMGENEX-ZINC06663798

MMsINC code: MMs01176935

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1[NH+](CCC1)CC)c1ccccc1

InChI:

InChI=1/C24H28N4O/c1-2-27-15-9-14-22(27)18-28(24(29)20-12-7-4-8-13-20)17-21-16-25-26-23(21)19-10-5-3-6-11-19/h3-8,10-13,16,22H,2,9,14-15,17-18H2,1H3,(H,25,26)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7499 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -4.77723	SlogP: 3.0527	Reactive groups: 0

Topological Properties
Globularity: 0.293857	Sterimol/B1: 2.25112	Sterimol/B2: 2.4858	Sterimol/B3: 6.59224
Sterimol/B4: 10.3944	Sterimol/L: 14.6161

Surface and Volume Properties
Accessible surface: 644.395	Positive charged surface: 432.149	Negative charged surface: 212.245	Volume: 408.875
Hydrophobic surface: 502.748	Hydrophilic surface: 141.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01176934
COMGENEX-ZINC06663798