MMsINC Database Search


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

MMsINC code: MMs00460341

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C

InChI:

InChI=1/C21H22N2O2/c1-20(2)16-9-5-6-10-17(16)23-14-19(24)22-21(20,23)13-12-15-8-4-7-11-18(15)25-3/h4-13H,14H2,1-3H3,(H,22,24)/b13-12+/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.961 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.60117	SlogP: 3.3323	Reactive groups: 0

Topological Properties
Globularity: 0.13063	Sterimol/B1: 3.00085	Sterimol/B2: 3.94296	Sterimol/B3: 5.72934
Sterimol/B4: 7.17301	Sterimol/L: 14.435

Surface and Volume Properties
Accessible surface: 574.841	Positive charged surface: 362.233	Negative charged surface: 212.608	Volume: 330.75
Hydrophobic surface: 464.901	Hydrophilic surface: 109.94

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: no related molecules available.