MMsINC Database Search


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MMsINC code: MMs01333479

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

N(/Cc1ccccc1)=C\1/C=CC=CC=C/1Nc1ccccc1

InChI:

InChI=1/C20H18N2/c1-4-10-17(11-5-1)16-21-19-14-8-3-9-15-20(19)22-18-12-6-2-7-13-18/h1-15H,16H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.473 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -5.10721	SlogP: 5.016	Reactive groups: 0

Topological Properties
Globularity: 0.168916	Sterimol/B1: 3.06224	Sterimol/B2: 3.3812	Sterimol/B3: 4.61711
Sterimol/B4: 6.88828	Sterimol/L: 14.3063

Surface and Volume Properties
Accessible surface: 536.19	Positive charged surface: 325.705	Negative charged surface: 210.485	Volume: 303.375
Hydrophobic surface: 508.861	Hydrophilic surface: 27.329

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.