MMsINC Database Search


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MMsINC code: MMs02625420

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

[O-][N+](CCCN1c2c(CCc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.62 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.788	SlogP: 3.88754	Reactive groups: 0

Topological Properties
Globularity: 0.244607	Sterimol/B1: 3.14851	Sterimol/B2: 5.45348	Sterimol/B3: 5.69467
Sterimol/B4: 6.34535	Sterimol/L: 13.0103

Surface and Volume Properties
Accessible surface: 547.066	Positive charged surface: 377.034	Negative charged surface: 170.032	Volume: 314.375
Hydrophobic surface: 514.803	Hydrophilic surface: 32.263

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.