MMsINC Database Search


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

MMsINC code: MMs00269445

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2/c1-13-3-5-14(6-4-13)19(22)20-10-9-15-12-21-18-11-16(23-2)7-8-17(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9085 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.17458	SlogP: 3.45739	Reactive groups: 0

Topological Properties
Globularity: 0.0417268	Sterimol/B1: 3.05428	Sterimol/B2: 3.79354	Sterimol/B3: 4.59437
Sterimol/B4: 6.13215	Sterimol/L: 19.182

Surface and Volume Properties
Accessible surface: 592.461	Positive charged surface: 382.634	Negative charged surface: 205.553	Volume: 310
Hydrophobic surface: 493.812	Hydrophilic surface: 98.649

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

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.