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CHEMDIV-ZINC06877554

MMsINC code: MMs01052983

Type: Ionized
Formula: C₂₄H₂₇ClN₃O₂+

SMILES:

Clc1ccccc1NC(=O)N(Cc1occc1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H26ClN3O2/c25-22-10-4-5-11-23(22)26-24(29)28(18-21-9-6-16-30-21)20-12-14-27(15-13-20)17-19-7-2-1-3-8-19/h1-11,16,20H,12-15,17-18H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.952 g/mol	logS: -5.76974	SlogP: 4.7474	Reactive groups: 0

Topological Properties
Globularity: 0.13231	Sterimol/B1: 2.40755	Sterimol/B2: 4.4428	Sterimol/B3: 6.62464
Sterimol/B4: 8.58776	Sterimol/L: 17.0451

Surface and Volume Properties
Accessible surface: 695.624	Positive charged surface: 410.742	Negative charged surface: 284.883	Volume: 419
Hydrophobic surface: 647.552	Hydrophilic surface: 48.072

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

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Parent related molecule:

MMs01052982
CHEMDIV-ZINC06877554