MMsINC Database Search


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MMsINC code: MMs03814535

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C#N)NC(CC)c1ccccc1

InChI:

InChI=1/C17H17N3O/c1-2-16(14-6-4-3-5-7-14)20-17(21)19-15-10-8-13(12-18)9-11-15/h3-11,16H,2H2,1H3,(H2,19,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8043 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.076	SlogP: 3.92658	Reactive groups: 0

Topological Properties
Globularity: 0.0556673	Sterimol/B1: 2.37029	Sterimol/B2: 2.59201	Sterimol/B3: 4.24331
Sterimol/B4: 6.95445	Sterimol/L: 17.9602

Surface and Volume Properties
Accessible surface: 539.6	Positive charged surface: 308.761	Negative charged surface: 230.838	Volume: 283.375
Hydrophobic surface: 395.835	Hydrophilic surface: 143.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.