MMsINC Database Search


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MMsINC code: MMs01149938

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCC)-c1ccccc1

InChI:

InChI=1/C23H25ClN2O/c1-3-4-8-15-25-23(27)21-16-22(18-11-13-19(24)14-12-18)26(17(21)2)20-9-6-5-7-10-20/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3581 kcal/mol

Physical Properties
Molecular Weight: 380.919 g/mol	logS: -6.69438	SlogP: 6.02612	Reactive groups: 0

Topological Properties
Globularity: 0.0272861	Sterimol/B1: 3.27623	Sterimol/B2: 3.60915	Sterimol/B3: 5.41489
Sterimol/B4: 7.12449	Sterimol/L: 19.5246

Surface and Volume Properties
Accessible surface: 682.979	Positive charged surface: 405.131	Negative charged surface: 277.849	Volume: 383.125
Hydrophobic surface: 614.04	Hydrophilic surface: 68.939

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.