MMsINC Database Search


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

MMsINC code: MMs03031944

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc(NC)ccn1

InChI:

InChI=1/C17H21N5O2/c1-18-16-4-5-19-17(20-16)22-8-6-21(7-9-22)11-13-2-3-14-15(10-13)24-12-23-14/h2-5,10H,6-9,11-12H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5008 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -2.69434	SlogP: 1.8356	Reactive groups: 0

Topological Properties
Globularity: 0.072278	Sterimol/B1: 2.34974	Sterimol/B2: 3.79411	Sterimol/B3: 3.93285
Sterimol/B4: 6.91063	Sterimol/L: 18.1601

Surface and Volume Properties
Accessible surface: 586.237	Positive charged surface: 482.114	Negative charged surface: 104.124	Volume: 312.25
Hydrophobic surface: 458.158	Hydrophilic surface: 128.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03031945
PUBCHEM-ZINC03642722