MMsINC Database Search


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MMsINC code: MMs02815277

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccccc1-c1nc2cc(ccc2n1CCc1ncccc1)C

InChI:

InChI=1/C20H18N4/c1-15-8-9-19-18(14-15)23-20(17-7-3-5-12-22-17)24(19)13-10-16-6-2-4-11-21-16/h2-9,11-12,14H,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1541 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.29298	SlogP: 4.31079	Reactive groups: 0

Topological Properties
Globularity: 0.0334962	Sterimol/B1: 2.84706	Sterimol/B2: 2.84982	Sterimol/B3: 4.70546
Sterimol/B4: 8.65288	Sterimol/L: 15.4107

Surface and Volume Properties
Accessible surface: 578.821	Positive charged surface: 368.584	Negative charged surface: 210.237	Volume: 317.625
Hydrophobic surface: 551.442	Hydrophilic surface: 27.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.