MMsINC Database Search


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MMsINC code: MMs00747421

Type: Neutral
Formula: C₂₅H₂₀ClNO

SMILES:

Clc1c2c(cccc2)c(OCCCn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C25H20ClNO/c26-22-14-15-25(21-11-2-1-8-18(21)22)28-17-7-16-27-23-12-5-3-9-19(23)20-10-4-6-13-24(20)27/h1-6,8-15H,7,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9773 kcal/mol

Physical Properties
Molecular Weight: 385.894 g/mol	logS: -8.07413	SlogP: 7.3366	Reactive groups: 0

Topological Properties
Globularity: 0.105423	Sterimol/B1: 2.55129	Sterimol/B2: 5.94967	Sterimol/B3: 5.98259
Sterimol/B4: 7.52389	Sterimol/L: 17.5979

Surface and Volume Properties
Accessible surface: 663.526	Positive charged surface: 330.046	Negative charged surface: 312.308	Volume: 377.625
Hydrophobic surface: 661.898	Hydrophilic surface: 1.6279999999999

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: 0

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Ions/Tautomers related molecules: no related molecules available.