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PHARMEK-ZINC01277533

MMsINC code: MMs02620526

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7049 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: 0.0545643	Sterimol/B1: 3.75434	Sterimol/B2: 4.19097	Sterimol/B3: 4.36224
Sterimol/B4: 5.27376	Sterimol/L: 21.8776

Surface and Volume Properties
Accessible surface: 692.086	Positive charged surface: 509.579	Negative charged surface: 182.506	Volume: 402.125
Hydrophobic surface: 638.383	Hydrophilic surface: 53.703

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:

MMs02620525
PHARMEK-ZINC01277533