MMsINC Database Search


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MMsINC code: MMs02675122

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C)N(C(Cc1ccccc1)C)C

InChI:

InChI=1/C18H22N2O/c1-14-9-7-8-12-17(14)19-18(21)20(3)15(2)13-16-10-5-4-6-11-16/h4-12,15H,13H2,1-3H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.748 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.63925	SlogP: 4.08989	Reactive groups: 0

Topological Properties
Globularity: 0.16616	Sterimol/B1: 3.21413	Sterimol/B2: 3.28063	Sterimol/B3: 4.43185
Sterimol/B4: 7.42909	Sterimol/L: 12.9591

Surface and Volume Properties
Accessible surface: 528.034	Positive charged surface: 334.524	Negative charged surface: 193.511	Volume: 300.875
Hydrophobic surface: 488.104	Hydrophilic surface: 39.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.