MMsINC Database Search


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MMsINC code: MMs01153007

Type: Neutral
Formula: C₂₃H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0534 kcal/mol

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

Topological Properties
Globularity: 0.0437794	Sterimol/B1: 3.61539	Sterimol/B2: 4.28267	Sterimol/B3: 5.72228
Sterimol/B4: 7.35145	Sterimol/L: 18.5325

Surface and Volume Properties
Accessible surface: 687.145	Positive charged surface: 402.628	Negative charged surface: 284.517	Volume: 382.5
Hydrophobic surface: 617.566	Hydrophilic surface: 69.579

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.