MMsINC Database Search


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MMsINC code: MMs03021015

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(NCc1ccccc1)C(N(CC)CC)c1ccccc1

InChI:

InChI=1/C19H24N2O/c1-3-21(4-2)18(17-13-9-6-10-14-17)19(22)20-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.375 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.85122	SlogP: 3.7478	Reactive groups: 0

Topological Properties
Globularity: 0.1017	Sterimol/B1: 2.54774	Sterimol/B2: 3.20003	Sterimol/B3: 4.18563
Sterimol/B4: 8.56683	Sterimol/L: 15.1236

Surface and Volume Properties
Accessible surface: 556.318	Positive charged surface: 364.794	Negative charged surface: 191.523	Volume: 315.5
Hydrophobic surface: 496.273	Hydrophilic surface: 60.045

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

MMs03021016
PUBCHEM-ZINC03608656