MMsINC Database Search


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MMsINC code: MMs02670841

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1cccc(C#N)c1Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C16H17N3/c1-3-12(2)13-6-8-15(9-7-13)19-16-14(11-17)5-4-10-18-16/h4-10,12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0226 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.42883	SlogP: 4.21038	Reactive groups: 0

Topological Properties
Globularity: 0.0531748	Sterimol/B1: 2.47713	Sterimol/B2: 4.40339	Sterimol/B3: 4.43428
Sterimol/B4: 4.91856	Sterimol/L: 15.3839

Surface and Volume Properties
Accessible surface: 510.943	Positive charged surface: 325.637	Negative charged surface: 185.306	Volume: 262.375
Hydrophobic surface: 372.6	Hydrophilic surface: 138.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.