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ASINEX-ZINC00653249

MMsINC code: MMs00145953

Type: Ionized
Formula: C₂₈H₂₈ClN₂O+

SMILES:

Clc1cc2c3c(n(c2cc1)CC[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)CCC3

InChI:

InChI=1/C28H27ClN2O/c29-23-14-15-26-25(18-23)24-12-7-13-27(32)28(24)31(26)17-16-30(19-21-8-3-1-4-9-21)20-22-10-5-2-6-11-22/h1-6,8-11,14-15,18H,7,12-13,16-17,19-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4317 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 443.998 g/mol	logS: -6.43777	SlogP: 5.89817	Reactive groups: 0

Topological Properties
Globularity: 0.0590856	Sterimol/B1: 2.32427	Sterimol/B2: 2.50029	Sterimol/B3: 4.38134
Sterimol/B4: 10.2967	Sterimol/L: 17.3871

Surface and Volume Properties
Accessible surface: 714.203	Positive charged surface: 422.046	Negative charged surface: 287.301	Volume: 447.25
Hydrophobic surface: 678.707	Hydrophilic surface: 35.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00145952
ASINEX-ZINC00653249