MMsINC Database Search


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

MMsINC code: MMs01141041

Type: Neutral
Formula: C₂₃H₃₀N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C23H30N4O2/c1-16-8-11-26(12-9-16)23-20-15-27(13-10-21(20)24-17(2)25-23)22(28)14-18-4-6-19(29-3)7-5-18/h4-7,16H,8-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.167 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -4.04475	SlogP: 3.42366	Reactive groups: 0

Topological Properties
Globularity: 0.0741204	Sterimol/B1: 2.48687	Sterimol/B2: 3.02278	Sterimol/B3: 5.11922
Sterimol/B4: 10.2861	Sterimol/L: 17.6109

Surface and Volume Properties
Accessible surface: 698.826	Positive charged surface: 535.336	Negative charged surface: 163.49	Volume: 398
Hydrophobic surface: 607.188	Hydrophilic surface: 91.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.