MMsINC Database Search


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MMsINC code: MMs02699114

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O1CCN(CC1)c1ccc(NCc2ccc(cc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.528 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.15727	SlogP: 3.96407	Reactive groups: 0

Topological Properties
Globularity: 0.031258	Sterimol/B1: 3.23477	Sterimol/B2: 3.24072	Sterimol/B3: 3.8749
Sterimol/B4: 4.39014	Sterimol/L: 19.6793

Surface and Volume Properties
Accessible surface: 591.901	Positive charged surface: 423.603	Negative charged surface: 168.297	Volume: 315.625
Hydrophobic surface: 523.438	Hydrophilic surface: 68.463

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.