MMsINC Database Search


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MMsINC code: MMs02121238

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

[nH]1c2cc(C)c(cc2nc1\C=C\c1ccccc1)C

InChI:

InChI=1/C17H16N2/c1-12-10-15-16(11-13(12)2)19-17(18-15)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9601 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.83152	SlogP: 4.35014	Reactive groups: 0

Topological Properties
Globularity: 0.00440831	Sterimol/B1: 2.10411	Sterimol/B2: 2.51195	Sterimol/B3: 2.86014
Sterimol/B4: 5.26088	Sterimol/L: 17.1169

Surface and Volume Properties
Accessible surface: 517.297	Positive charged surface: 289.753	Negative charged surface: 227.544	Volume: 261.625
Hydrophobic surface: 475.018	Hydrophilic surface: 42.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.