MMsINC Database Search


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MMsINC code: MMs01178353

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)C)c1c2c(ncc1)cccc2

InChI:

InChI=1/C21H17N3O/c1-24(14-15-12-16-6-2-4-8-19(16)23-13-15)21(25)18-10-11-22-20-9-5-3-7-17(18)20/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6756 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.37	SlogP: 4.3216	Reactive groups: 0

Topological Properties
Globularity: 0.0837743	Sterimol/B1: 2.25742	Sterimol/B2: 2.99363	Sterimol/B3: 4.36325
Sterimol/B4: 8.53371	Sterimol/L: 14.771

Surface and Volume Properties
Accessible surface: 556.222	Positive charged surface: 350.848	Negative charged surface: 196.774	Volume: 321
Hydrophobic surface: 485.143	Hydrophilic surface: 71.079

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.