MMsINC Database Search


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

MMsINC code: MMs03040554

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1cccc(C)c1C

InChI:

InChI=1/C20H20N2O2/c1-11-6-5-8-13(12(11)2)18-19-15(10-17(22-18)20(23)24)14-7-3-4-9-16(14)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2521 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.46365	SlogP: 3.56851	Reactive groups: 0

Topological Properties
Globularity: 0.14092	Sterimol/B1: 3.65803	Sterimol/B2: 4.80224	Sterimol/B3: 5.42285
Sterimol/B4: 7.62209	Sterimol/L: 13.3537

Surface and Volume Properties
Accessible surface: 556.439	Positive charged surface: 322.754	Negative charged surface: 227.723	Volume: 312.625
Hydrophobic surface: 445.914	Hydrophilic surface: 110.525

Pharmacophoric Properties
Hydrogen bond donors: 4	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.