MMsINC Database Search


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MMsINC code: MMs02878720

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(Nc1ccccc1CC)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C19H24N2O/c1-3-5-8-15-11-13-17(14-12-15)20-19(22)21-18-10-7-6-9-16(18)4-2/h6-7,9-14H,3-5,8H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8634 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -5.94732	SlogP: 5.23554	Reactive groups: 0

Topological Properties
Globularity: 0.0285215	Sterimol/B1: 2.36574	Sterimol/B2: 4.509	Sterimol/B3: 4.58611
Sterimol/B4: 5.2902	Sterimol/L: 19.134

Surface and Volume Properties
Accessible surface: 610.002	Positive charged surface: 397.403	Negative charged surface: 212.599	Volume: 318.25
Hydrophobic surface: 518.079	Hydrophilic surface: 91.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.