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MMsINC code: MMs03826818

Type: Neutral
Formula: C₂₅H₂₄ClN₃

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H24ClN3/c26-24-13-11-22(12-14-24)25-23(17-27-28-25)19-29(18-21-9-5-2-6-10-21)16-15-20-7-3-1-4-8-20/h1-14,17H,15-16,18-19H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.245 kcal/mol

Physical Properties
Molecular Weight: 401.941 g/mol	logS: -6.41911	SlogP: 6.50777	Reactive groups: 0

Topological Properties
Globularity: 0.0696385	Sterimol/B1: 2.50074	Sterimol/B2: 3.53003	Sterimol/B3: 4.11071
Sterimol/B4: 10.287	Sterimol/L: 14.5685

Surface and Volume Properties
Accessible surface: 640.123	Positive charged surface: 323.218	Negative charged surface: 316.905	Volume: 399
Hydrophobic surface: 564.296	Hydrophilic surface: 75.827

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

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Ions/Tautomers related molecules

MMs03826819
PUBCHEM-ZINC06622710