MMsINC Database Search


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

MMsINC code: MMs01143046

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC=C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H32N4O2/c1-6-13-26(23(29)24-20-11-9-19(4)10-12-20)17-22(28)27(15-18(2)3)16-21-8-7-14-25(21)5/h6-12,14,18H,1,13,15-17H2,2-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2435 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -3.34773	SlogP: 4.66382	Reactive groups: 0

Topological Properties
Globularity: 0.169675	Sterimol/B1: 3.24418	Sterimol/B2: 4.65397	Sterimol/B3: 6.78978
Sterimol/B4: 7.18508	Sterimol/L: 18.6751

Surface and Volume Properties
Accessible surface: 728.085	Positive charged surface: 465.071	Negative charged surface: 263.013	Volume: 415.75
Hydrophobic surface: 571.622	Hydrophilic surface: 156.463

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.