MMsINC Database Search


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MMsINC code: MMs00654757

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(C)c1cc(C)c(cc1)C)c1cccnc1

InChI:

InChI=1/C16H18N2O/c1-11-6-7-14(9-12(11)2)13(3)18-16(19)15-5-4-8-17-10-15/h4-10,13H,1-3H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7405 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.31582	SlogP: 3.28494	Reactive groups: 0

Topological Properties
Globularity: 0.0752637	Sterimol/B1: 2.21737	Sterimol/B2: 3.85785	Sterimol/B3: 3.98894
Sterimol/B4: 6.01032	Sterimol/L: 15.4537

Surface and Volume Properties
Accessible surface: 510.581	Positive charged surface: 321.973	Negative charged surface: 188.608	Volume: 265.875
Hydrophobic surface: 441.387	Hydrophilic surface: 69.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.