MMsINC Database Search


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MMsINC code: MMs02992317

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N(=C\C=C\c1ccccc1)/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H22N2/c1-3-21(4-2)19-14-12-18(13-15-19)20-16-8-11-17-9-6-5-7-10-17/h5-16H,3-4H2,1-2H3/b11-8+,20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2337 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -4.39727	SlogP: 4.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0377101	Sterimol/B1: 2.12518	Sterimol/B2: 2.48948	Sterimol/B3: 4.75386
Sterimol/B4: 6.07981	Sterimol/L: 18.6397

Surface and Volume Properties
Accessible surface: 582.931	Positive charged surface: 361.461	Negative charged surface: 221.47	Volume: 308.875
Hydrophobic surface: 502.951	Hydrophilic surface: 79.98

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.