MMsINC Database Search


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

MMsINC code: MMs03115134

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(C(C)C)C(=O)NC(C)(C)C

InChI:

InChI=1/C23H34N4O2/c1-18(2)27(22(29)24-23(3,4)5)17-21(28)26(15-19-11-8-7-9-12-19)16-20-13-10-14-25(20)6/h7-14,18H,15-17H2,1-6H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5694 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -3.22692	SlogP: 4.6644	Reactive groups: 0

Topological Properties
Globularity: 0.110725	Sterimol/B1: 2.09658	Sterimol/B2: 3.67043	Sterimol/B3: 5.72889
Sterimol/B4: 10.212	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 672.05	Positive charged surface: 436.268	Negative charged surface: 235.782	Volume: 420.375
Hydrophobic surface: 524.212	Hydrophilic surface: 147.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.