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PHARMEK-ZINC01277532

MMsINC code: MMs02620524

Type: Ionized
Formula: C₂₄H₃₂N₃O+

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C1CCC[NH+](C1)Cc1ncccc1

InChI:

InChI=1/C24H31N3O/c28-24(22-9-6-14-26(18-22)19-23-10-4-5-13-25-23)27-15-11-21(12-16-27)17-20-7-2-1-3-8-20/h1-5,7-8,10,13,21-22H,6,9,11-12,14-19H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1875 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -3.27369	SlogP: 2.62417	Reactive groups: 0

Topological Properties
Globularity: 0.0784597	Sterimol/B1: 3.0303	Sterimol/B2: 3.82797	Sterimol/B3: 4.74846
Sterimol/B4: 8.04532	Sterimol/L: 19.1929

Surface and Volume Properties
Accessible surface: 697.713	Positive charged surface: 514.516	Negative charged surface: 183.197	Volume: 404
Hydrophobic surface: 657.016	Hydrophilic surface: 40.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02620523
PHARMEK-ZINC01277532