MMsINC Database Search


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MMsINC code: MMs01138079

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C23H25ClN2O/c1-4-5-14-25-23(27)21-15-22(18-8-10-19(24)11-9-18)26(17(21)3)20-12-6-16(2)7-13-20/h6-13,15H,4-5,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8604 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.65308	SlogP: 5.94444	Reactive groups: 0

Topological Properties
Globularity: 0.02962	Sterimol/B1: 3.2885	Sterimol/B2: 3.5955	Sterimol/B3: 5.47348
Sterimol/B4: 7.27428	Sterimol/L: 19.4958

Surface and Volume Properties
Accessible surface: 681.76	Positive charged surface: 402.279	Negative charged surface: 279.481	Volume: 385.25
Hydrophobic surface: 611.597	Hydrophilic surface: 70.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.