MMsINC Database Search


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

CHEMDIV-ZINC03742066

MMsINC code: MMs00916737

Type: Ionized
Formula: C₂₅H₂₉N₄O+

SMILES:

O=C(N1CCCc2c1cccc2)c1c2c(cccc2)c(nc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C25H28N4O/c1-2-27-14-16-28(17-15-27)24-21-11-5-4-10-20(21)22(18-26-24)25(30)29-13-7-9-19-8-3-6-12-23(19)29/h3-6,8,10-12,18H,2,7,9,13-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.76 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.534 g/mol	logS: -4.84248	SlogP: 2.55257	Reactive groups: 0

Topological Properties
Globularity: 0.0773908	Sterimol/B1: 3.57852	Sterimol/B2: 3.99772	Sterimol/B3: 4.39162
Sterimol/B4: 6.20734	Sterimol/L: 20.8955

Surface and Volume Properties
Accessible surface: 680.632	Positive charged surface: 489.528	Negative charged surface: 184.49	Volume: 409.5
Hydrophobic surface: 590.961	Hydrophilic surface: 89.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00916736
CHEMDIV-ZINC03742066