MMsINC Database Search


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MMsINC code: MMs00290967

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O/c25-21(22-14-15-8-2-1-3-9-15)17-11-5-4-10-16(17)20-23-18-12-6-7-13-19(18)24-20/h1-13H,14H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1768 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.40427	SlogP: 4.4263	Reactive groups: 0

Topological Properties
Globularity: 0.0595379	Sterimol/B1: 2.91403	Sterimol/B2: 4.53985	Sterimol/B3: 4.70277
Sterimol/B4: 8.14987	Sterimol/L: 15.9364

Surface and Volume Properties
Accessible surface: 589.637	Positive charged surface: 336.476	Negative charged surface: 253.162	Volume: 323.625
Hydrophobic surface: 528.545	Hydrophilic surface: 61.092

Pharmacophoric Properties
Hydrogen bond donors: 3	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.