MMsINC Database Search


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MMsINC code: MMs03261422

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1nn(c2c1cccc2)C(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3/c1-15-7-11-17(12-8-15)21(18-13-9-16(2)10-14-18)24-20-6-4-3-5-19(20)22-23-24/h3-14,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.075 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -5.53431	SlogP: 4.78134	Reactive groups: 0

Topological Properties
Globularity: 0.229926	Sterimol/B1: 2.32572	Sterimol/B2: 3.87763	Sterimol/B3: 4.1372
Sterimol/B4: 11.6869	Sterimol/L: 13.5729

Surface and Volume Properties
Accessible surface: 578.966	Positive charged surface: 314.04	Negative charged surface: 264.926	Volume: 320.5
Hydrophobic surface: 537.058	Hydrophilic surface: 41.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.