MMsINC Database Search


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MMsINC code: MMs00361738

Type: Neutral
Formula: C₂₃H₂₈ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H28ClN3O/c24-21-8-4-7-20(17-21)23(28)27-15-13-26(14-16-27)22-9-11-25(12-10-22)18-19-5-2-1-3-6-19/h1-8,17,22H,9-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.91 kcal/mol

Physical Properties
Molecular Weight: 397.95 g/mol	logS: -4.42421	SlogP: 4.0288	Reactive groups: 0

Topological Properties
Globularity: 0.0858633	Sterimol/B1: 2.4617	Sterimol/B2: 3.98303	Sterimol/B3: 4.87773
Sterimol/B4: 7.92157	Sterimol/L: 17.9846

Surface and Volume Properties
Accessible surface: 673.082	Positive charged surface: 428.522	Negative charged surface: 244.56	Volume: 392.125
Hydrophobic surface: 632.532	Hydrophilic surface: 40.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00361739
ASINEX-ZINC04700542