MMsINC Database Search


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

MMsINC code: MMs00303499

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O=C(NCCCn1ccnc1)c1nnn(c1)C(C)c1ccccc1

InChI:

InChI=1/C17H20N6O/c1-14(15-6-3-2-4-7-15)23-12-16(20-21-23)17(24)19-8-5-10-22-11-9-18-13-22/h2-4,6-7,9,11-14H,5,8,10H2,1H3,(H,19,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9686 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -2.12369	SlogP: 2.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0495449	Sterimol/B1: 2.41179	Sterimol/B2: 3.3229	Sterimol/B3: 4.11631
Sterimol/B4: 7.09398	Sterimol/L: 19.2341

Surface and Volume Properties
Accessible surface: 620.632	Positive charged surface: 400.41	Negative charged surface: 220.222	Volume: 318.75
Hydrophobic surface: 460.646	Hydrophilic surface: 159.986

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

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.