MMsINC Database Search


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MMsINC code: MMs02618093

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C19H24N2O/c1-5-21(6-2)17-10-8-16(9-11-17)20-19(22)18-12-7-14(3)13-15(18)4/h7-13H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5108 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.88454	SlogP: 4.40194	Reactive groups: 0

Topological Properties
Globularity: 0.0207656	Sterimol/B1: 2.35253	Sterimol/B2: 2.40281	Sterimol/B3: 3.36385
Sterimol/B4: 6.529	Sterimol/L: 17.511

Surface and Volume Properties
Accessible surface: 576.348	Positive charged surface: 373.426	Negative charged surface: 202.921	Volume: 317.625
Hydrophobic surface: 488.446	Hydrophilic surface: 87.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.