MMsINC Database Search


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MMsINC code: MMs03086943

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O(CC(NCc1cc2c3c(n(c2cc1)CC)cccc3)C)C

InChI:

InChI=1/C19H24N2O/c1-4-21-18-8-6-5-7-16(18)17-11-15(9-10-19(17)21)12-20-14(2)13-22-3/h5-11,14,20H,4,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8679 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.95303	SlogP: 4.4717	Reactive groups: 0

Topological Properties
Globularity: 0.110148	Sterimol/B1: 2.34859	Sterimol/B2: 3.24932	Sterimol/B3: 5.44035
Sterimol/B4: 8.09446	Sterimol/L: 15.7774

Surface and Volume Properties
Accessible surface: 589.794	Positive charged surface: 417.37	Negative charged surface: 162.521	Volume: 316.5
Hydrophobic surface: 528.799	Hydrophilic surface: 60.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03086944
PUBCHEM-ZINC04008056