MMsINC Database Search


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MMsINC code: MMs01774135

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5313 kcal/mol

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

Topological Properties
Globularity: 0.0169578	Sterimol/B1: 2.28988	Sterimol/B2: 3.5366	Sterimol/B3: 4.88462
Sterimol/B4: 4.94644	Sterimol/L: 24.4583

Surface and Volume Properties
Accessible surface: 701.458	Positive charged surface: 381.002	Negative charged surface: 320.456	Volume: 387
Hydrophobic surface: 585.242	Hydrophilic surface: 116.216

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.