MMsINC Database Search


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

MMsINC code: MMs01059923

Type: Ionized
Formula: C₂₀H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O2/c1-4-23-16(3)15(2)18-14-17(6-7-19(18)23)20(24)21-8-5-9-22-10-12-25-13-11-22/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4869 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -2.88274	SlogP: 1.57944	Reactive groups: 0

Topological Properties
Globularity: 0.058876	Sterimol/B1: 2.40006	Sterimol/B2: 4.12411	Sterimol/B3: 5.11535
Sterimol/B4: 7.78979	Sterimol/L: 19.7208

Surface and Volume Properties
Accessible surface: 656.945	Positive charged surface: 495.789	Negative charged surface: 155.293	Volume: 365.5
Hydrophobic surface: 546.797	Hydrophilic surface: 110.148

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:

MMs01059922
CHEMDIV-ZINC06912471