MMsINC Database Search


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

MMsINC code: MMs02625770

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C1N(CCc2n(c3c(c12)cccc3)C)Cc1nc[nH]c1C

InChI:

InChI=1/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4255 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.78415	SlogP: 3.03389	Reactive groups: 0

Topological Properties
Globularity: 0.0674189	Sterimol/B1: 2.56078	Sterimol/B2: 3.52656	Sterimol/B3: 4.38114
Sterimol/B4: 6.34268	Sterimol/L: 14.4931

Surface and Volume Properties
Accessible surface: 522.581	Positive charged surface: 377.31	Negative charged surface: 140.13	Volume: 290.5
Hydrophobic surface: 442.58	Hydrophilic surface: 80.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.