MMsINC Database Search


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MMsINC code: MMs01774137

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(CC)C

InChI:

InChI=1/C24H21ClN2O2/c1-3-15(2)18-8-13-22-21(14-18)27-24(29-22)17-6-11-20(12-7-17)26-23(28)16-4-9-19(25)10-5-16/h4-15H,3H2,1-2H3,(H,26,28)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5861 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -9.42441	SlogP: 6.914	Reactive groups: 0

Topological Properties
Globularity: 0.0142196	Sterimol/B1: 2.47923	Sterimol/B2: 2.94707	Sterimol/B3: 4.57069
Sterimol/B4: 5.39568	Sterimol/L: 24.5034

Surface and Volume Properties
Accessible surface: 706.49	Positive charged surface: 382.743	Negative charged surface: 323.747	Volume: 387.625
Hydrophobic surface: 587.823	Hydrophilic surface: 118.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.