MMsINC Database Search


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MMsINC code: MMs01550212

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NC(C)c1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O/c1-14(15-7-3-2-4-8-15)19-18(21)13-20-12-11-16-9-5-6-10-17(16)20/h2-12,14H,13H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3152 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.83647	SlogP: 3.8806	Reactive groups: 0

Topological Properties
Globularity: 0.0806941	Sterimol/B1: 2.31152	Sterimol/B2: 2.63103	Sterimol/B3: 5.22414
Sterimol/B4: 6.90984	Sterimol/L: 16.0466

Surface and Volume Properties
Accessible surface: 553.195	Positive charged surface: 313.82	Negative charged surface: 233.429	Volume: 286
Hydrophobic surface: 490.494	Hydrophilic surface: 62.701

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.