MMsINC Database Search


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MMsINC code: MMs01072675

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

N(=C\c1ccc(N(C)C)cc1)/c1cc(cc(c1)C)C

InChI:

InChI=1/C17H20N2/c1-13-9-14(2)11-16(10-13)18-12-15-5-7-17(8-6-15)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)=80.5667 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -4.18487	SlogP: 4.12004	Reactive groups: 0

Topological Properties
Globularity: 0.0298679	Sterimol/B1: 2.28798	Sterimol/B2: 2.54807	Sterimol/B3: 3.96067
Sterimol/B4: 7.20291	Sterimol/L: 16.5304

Surface and Volume Properties
Accessible surface: 543.559	Positive charged surface: 382.828	Negative charged surface: 160.731	Volume: 278.25
Hydrophobic surface: 527.048	Hydrophilic surface: 16.511

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.