MMsINC Database Search


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MMsINC code: MMs01038391

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1cc(ccc1)CN(C(=O)c1oc2c(cc(cc2)CC)c1C)Cc1occc1

InChI:

InChI=1/C24H22ClNO3/c1-3-17-9-10-22-21(13-17)16(2)23(29-22)24(27)26(15-20-8-5-11-28-20)14-18-6-4-7-19(25)12-18/h4-13H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6279 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -8.19454	SlogP: 6.92539	Reactive groups: 0

Topological Properties
Globularity: 0.121488	Sterimol/B1: 3.2436	Sterimol/B2: 5.08899	Sterimol/B3: 5.64387
Sterimol/B4: 9.02089	Sterimol/L: 16.3073

Surface and Volume Properties
Accessible surface: 680.474	Positive charged surface: 368.011	Negative charged surface: 306.28	Volume: 391.125
Hydrophobic surface: 626.436	Hydrophilic surface: 54.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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.