MMsINC Database Search


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

MMsINC code: MMs02701193

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1cc2c3ncnc(N4C(CCCC4C)C)c3[nH]c2cc1OC

InChI:

InChI=1/C19H24N4O2/c1-11-6-5-7-12(2)23(11)19-18-17(20-10-21-19)13-8-15(24-3)16(25-4)9-14(13)22-18/h8-12,22H,5-7H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.383 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.14112	SlogP: 3.8956	Reactive groups: 0

Topological Properties
Globularity: 0.115877	Sterimol/B1: 2.39819	Sterimol/B2: 5.49278	Sterimol/B3: 5.74818
Sterimol/B4: 7.24814	Sterimol/L: 16.0811

Surface and Volume Properties
Accessible surface: 587.122	Positive charged surface: 459.989	Negative charged surface: 122.277	Volume: 334.625
Hydrophobic surface: 468.681	Hydrophilic surface: 118.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.