MMsINC Database Search


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MMsINC code: MMs00716108

Type: Neutral
Formula: C₂₄H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23ClN2O/c25-23-12-6-19(7-13-23)18-26-14-16-27(17-15-26)24(28)22-10-8-21(9-11-22)20-4-2-1-3-5-20/h1-13H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.18 kcal/mol

Physical Properties
Molecular Weight: 390.914 g/mol	logS: -6.40032	SlogP: 5.2314	Reactive groups: 0

Topological Properties
Globularity: 0.0562046	Sterimol/B1: 3.3742	Sterimol/B2: 3.53426	Sterimol/B3: 5.10555
Sterimol/B4: 7.73178	Sterimol/L: 17.9112

Surface and Volume Properties
Accessible surface: 667.427	Positive charged surface: 365.216	Negative charged surface: 293.159	Volume: 382.875
Hydrophobic surface: 626.504	Hydrophilic surface: 40.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00716109
CHEMBRIDGE-ZINC02770593