MMsINC Database Search


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MMsINC code: MMs02652045

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)CC)c1ncccc1

InChI:

InChI=1/C16H18N2O/c1-3-13-7-9-14(10-8-13)12(2)18-16(19)15-6-4-5-11-17-15/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1989 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.51004	SlogP: 3.23047	Reactive groups: 0

Topological Properties
Globularity: 0.0647886	Sterimol/B1: 2.49983	Sterimol/B2: 2.57811	Sterimol/B3: 4.29946
Sterimol/B4: 6.97866	Sterimol/L: 15.7435

Surface and Volume Properties
Accessible surface: 525.655	Positive charged surface: 332.485	Negative charged surface: 193.169	Volume: 267
Hydrophobic surface: 429.873	Hydrophilic surface: 95.782

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.