MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00998653

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(NC1CCCC1)C(N(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O/c1-12-8-10-13(11-9-12)15(18(2)3)16(19)17-14-6-4-5-7-14/h8-11,14-15H,4-7H2,1-3H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7367 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -2.85874	SlogP: 2.75202	Reactive groups: 0

Topological Properties
Globularity: 0.101467	Sterimol/B1: 2.35705	Sterimol/B2: 3.34342	Sterimol/B3: 3.83137
Sterimol/B4: 8.42717	Sterimol/L: 14.5709

Surface and Volume Properties
Accessible surface: 528.016	Positive charged surface: 400.654	Negative charged surface: 127.362	Volume: 281.5
Hydrophobic surface: 505.748	Hydrophilic surface: 22.268

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00998654
CHEMDIV-ZINC06426977