MMsINC Database Search


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MMsINC code: MMs01157258

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCC(C)C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27ClN2O2/c1-16(2)13-14-26-24(28)20-15-23(18-9-11-19(29-4)12-10-18)27(17(20)3)22-8-6-5-7-21(22)25/h5-12,15-16H,13-14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.33 kcal/mol

Physical Properties
Molecular Weight: 410.945 g/mol	logS: -6.74476	SlogP: 5.89062	Reactive groups: 0

Topological Properties
Globularity: 0.0390975	Sterimol/B1: 1.98878	Sterimol/B2: 3.45107	Sterimol/B3: 4.91207
Sterimol/B4: 10.9316	Sterimol/L: 17.7025

Surface and Volume Properties
Accessible surface: 707.473	Positive charged surface: 447.371	Negative charged surface: 260.102	Volume: 409.125
Hydrophobic surface: 617.43	Hydrophilic surface: 90.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.