MMsINC Database Search


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

MMsINC code: MMs03024694

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C)C1CCCNC1C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-22-17-13-8-14-20-18(17)19(21,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18,20-21H,8,13-14H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.984 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.38576	SlogP: 3.001	Reactive groups: 0

Topological Properties
Globularity: 0.244503	Sterimol/B1: 3.11708	Sterimol/B2: 4.97734	Sterimol/B3: 5.10726
Sterimol/B4: 7.08628	Sterimol/L: 12.703

Surface and Volume Properties
Accessible surface: 516.04	Positive charged surface: 359.04	Negative charged surface: 157	Volume: 306.375
Hydrophobic surface: 485.54	Hydrophilic surface: 30.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.