MMsINC Database Search


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MMsINC code: MMs00687498

Type: Neutral
Formula: C₂₅H₂₅ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CC(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C25H25ClN2O/c26-22-12-7-13-23(18-22)27-14-16-28(17-15-27)25(29)19-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24H,14-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.4 kcal/mol

Physical Properties
Molecular Weight: 404.941 g/mol	logS: -5.61575	SlogP: 5.2108	Reactive groups: 0

Topological Properties
Globularity: 0.116074	Sterimol/B1: 2.44473	Sterimol/B2: 3.06176	Sterimol/B3: 6.10869
Sterimol/B4: 8.3163	Sterimol/L: 17.8644

Surface and Volume Properties
Accessible surface: 690.56	Positive charged surface: 398.92	Negative charged surface: 291.641	Volume: 398.25
Hydrophobic surface: 661.593	Hydrophilic surface: 28.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.