MMsINC Database Search


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MMsINC code: MMs01137421

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

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

InChI:

InChI=1/C24H27ClN2O/c1-4-5-6-14-26-24(28)22-16-23(19-10-12-20(25)13-11-19)27(18(22)3)21-9-7-8-17(2)15-21/h7-13,15-16H,4-6,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0712 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -7.1683	SlogP: 6.33454	Reactive groups: 0

Topological Properties
Globularity: 0.0358423	Sterimol/B1: 3.73407	Sterimol/B2: 4.15839	Sterimol/B3: 5.20012
Sterimol/B4: 7.88165	Sterimol/L: 19.6687

Surface and Volume Properties
Accessible surface: 714.015	Positive charged surface: 428.624	Negative charged surface: 285.391	Volume: 399
Hydrophobic surface: 646.462	Hydrophilic surface: 67.553

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.