MMsINC Database Search


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MMsINC code: MMs02879287

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

N(=C\c1ccc(N(C)C)cc1)/c1ccccc1CC

InChI:

InChI=1/C17H20N2/c1-4-15-7-5-6-8-17(15)18-13-14-9-11-16(12-10-14)19(2)3/h5-13H,4H2,1-3H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.254 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.91272	SlogP: 4.06557	Reactive groups: 0

Topological Properties
Globularity: 0.0347082	Sterimol/B1: 2.42231	Sterimol/B2: 2.83604	Sterimol/B3: 3.29548
Sterimol/B4: 7.17658	Sterimol/L: 16.2767

Surface and Volume Properties
Accessible surface: 535.299	Positive charged surface: 373.458	Negative charged surface: 161.842	Volume: 279.625
Hydrophobic surface: 502.119	Hydrophilic surface: 33.18

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.