MMsINC Database Search


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

MMsINC code: MMs00974007

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C(NCc1ccc(cc1)C)c1cnn(c1C1CC[NH2+]CC1)-c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-17-7-9-18(10-8-17)15-25-23(28)21-16-26-27(20-5-3-2-4-6-20)22(21)19-11-13-24-14-12-19/h2-10,16,19,24H,11-15H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.113 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.28418	SlogP: 2.81792	Reactive groups: 0

Topological Properties
Globularity: 0.0707682	Sterimol/B1: 3.57682	Sterimol/B2: 3.88461	Sterimol/B3: 4.49369
Sterimol/B4: 7.65857	Sterimol/L: 18.923

Surface and Volume Properties
Accessible surface: 672.49	Positive charged surface: 468.134	Negative charged surface: 204.355	Volume: 384.75
Hydrophobic surface: 598.478	Hydrophilic surface: 74.012

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

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:

MMs00974006
CHEMDIV-ZINC04960439