MMsINC Database Search


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MMsINC code: MMs02817701

Type: Neutral
Formula: C₂₁H₁₅N₃

SMILES:

n1c(cc(cc1-c1ccncc1)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H15N3/c1-2-4-17(5-3-1)20-14-19(16-6-10-22-11-7-16)15-21(24-20)18-8-12-23-13-9-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2597 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -4.8272	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 8.59316e-07	Sterimol/B1: 2.09771	Sterimol/B2: 2.10333	Sterimol/B3: 6.32256
Sterimol/B4: 8.13389	Sterimol/L: 14.7083

Surface and Volume Properties
Accessible surface: 561.425	Positive charged surface: 327.231	Negative charged surface: 212.052	Volume: 311.5
Hydrophobic surface: 512.461	Hydrophilic surface: 48.964

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.