MMsINC Database Search


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MMsINC code: MMs02631290

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

N(=C\c1ccc(N(C)C)cc1)/c1cc(ccc1C)C

InChI:

InChI=1/C17H20N2/c1-13-5-6-14(2)17(11-13)18-12-15-7-9-16(10-8-15)19(3)4/h5-12H,1-4H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9449 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.87142	SlogP: 4.12004	Reactive groups: 0

Topological Properties
Globularity: 0.0373268	Sterimol/B1: 2.30097	Sterimol/B2: 2.553	Sterimol/B3: 3.93459
Sterimol/B4: 7.36039	Sterimol/L: 16.4235

Surface and Volume Properties
Accessible surface: 535	Positive charged surface: 376.602	Negative charged surface: 158.399	Volume: 279.25
Hydrophobic surface: 522.669	Hydrophilic surface: 12.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.