MMsINC Database Search


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MMsINC code: MMs00836421

Type: Neutral
Formula: C₁₄H₁₈N₂

SMILES:

N1c2c(NC(CC=C)C1CC=C)cccc2

InChI:

InChI=1/C14H18N2/c1-3-7-11-12(8-4-2)16-14-10-6-5-9-13(14)15-11/h3-6,9-12,15-16H,1-2,7-8H2/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7992 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -2.50984	SlogP: 3.4134	Reactive groups: 0

Topological Properties
Globularity: 0.138729	Sterimol/B1: 2.18738	Sterimol/B2: 2.41186	Sterimol/B3: 4.3429
Sterimol/B4: 8.24851	Sterimol/L: 12.8643

Surface and Volume Properties
Accessible surface: 453.117	Positive charged surface: 284.508	Negative charged surface: 168.609	Volume: 233.5
Hydrophobic surface: 332.264	Hydrophilic surface: 120.853

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

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.