MMsINC Database Search


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MMsINC code: MMs02868600

Type: Neutral
Formula: C₂₇H₂₀N₂

SMILES:

n1n(c(cc1-c1ccccc1)-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H20N2/c1-4-10-21(11-5-1)22-16-18-24(19-17-22)27-20-26(23-12-6-2-7-13-23)28-29(27)25-14-8-3-9-15-25/h1-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.918 kcal/mol

Physical Properties
Molecular Weight: 372.471 g/mol	logS: -8.75553	SlogP: 6.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0202687	Sterimol/B1: 2.51277	Sterimol/B2: 3.52839	Sterimol/B3: 3.91041
Sterimol/B4: 8.83788	Sterimol/L: 19.4372

Surface and Volume Properties
Accessible surface: 659.112	Positive charged surface: 329.698	Negative charged surface: 320.402	Volume: 384.625
Hydrophobic surface: 637.552	Hydrophilic surface: 21.56

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.