MMsINC Database Search


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MMsINC code: MMs03333977

Type: Neutral
Formula: C₂₆H₁₉ClN₂

SMILES:

Clc1ccccc1C(n1ccnc1)(c1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C26H19ClN2/c27-25-13-7-6-12-24(25)26(29-17-16-28-19-29,22-10-2-1-3-11-22)23-15-14-20-8-4-5-9-21(20)18-23/h1-19H/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.131 kcal/mol

Physical Properties
Molecular Weight: 394.905 g/mol	logS: -7.79898	SlogP: 6.8414	Reactive groups: 0

Topological Properties
Globularity: 0.338509	Sterimol/B1: 2.10952	Sterimol/B2: 2.22466	Sterimol/B3: 7.80324
Sterimol/B4: 9.22434	Sterimol/L: 14.3362

Surface and Volume Properties
Accessible surface: 599.323	Positive charged surface: 324.468	Negative charged surface: 267.158	Volume: 379.375
Hydrophobic surface: 572.719	Hydrophilic surface: 26.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.