MMsINC Database Search


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

MMsINC code: MMs03018105

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)C(CN(C)C)C

InChI:

InChI=1/C21H24N2O2/c1-16(14-22(2)3)25-21(24)20-13-18-11-7-8-12-19(18)23(20)15-17-9-5-4-6-10-17/h4-13,16H,14-15H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6263 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.09644	SlogP: 4.0629	Reactive groups: 0

Topological Properties
Globularity: 0.199851	Sterimol/B1: 2.32208	Sterimol/B2: 5.57242	Sterimol/B3: 5.85289
Sterimol/B4: 6.66151	Sterimol/L: 14.5891

Surface and Volume Properties
Accessible surface: 586.882	Positive charged surface: 377.855	Negative charged surface: 203.723	Volume: 346.25
Hydrophobic surface: 530.858	Hydrophilic surface: 56.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03018106
PUBCHEM-ZINC03592425