MMsINC Database Search


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MMsINC code: MMs02637407

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(n1nnc2c1cccc2)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3O/c25-21(24-20-14-8-7-13-19(20)22-23-24)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.347 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.79173	SlogP: 4.2937	Reactive groups: 0

Topological Properties
Globularity: 0.120925	Sterimol/B1: 2.32775	Sterimol/B2: 4.00073	Sterimol/B3: 4.32571
Sterimol/B4: 8.20486	Sterimol/L: 16.4568

Surface and Volume Properties
Accessible surface: 580.882	Positive charged surface: 301.515	Negative charged surface: 279.367	Volume: 321.625
Hydrophobic surface: 510.92	Hydrophilic surface: 69.962

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.