MMsINC Database Search


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MMsINC code: MMs02695176

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

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

InChI:

InChI=1/C17H20N2/c1-4-14-5-9-16(10-6-14)18-13-15-7-11-17(12-8-15)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)=72.7629 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -4.22617	SlogP: 4.06557	Reactive groups: 0

Topological Properties
Globularity: 0.0212088	Sterimol/B1: 2.42511	Sterimol/B2: 3.14475	Sterimol/B3: 3.80425
Sterimol/B4: 4.32369	Sterimol/L: 18.537

Surface and Volume Properties
Accessible surface: 537.992	Positive charged surface: 384.163	Negative charged surface: 153.829	Volume: 278.25
Hydrophobic surface: 498.931	Hydrophilic surface: 39.061

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.