MMsINC Database Search


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

MMsINC code: MMs00459819

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCn1ccnc1

InChI:

InChI=1/C20H21N5O2/c1-20-18-15(14-4-2-3-5-16(14)22-18)6-8-25(20)17(26)12-24(19(20)27)11-10-23-9-7-21-13-23/h2-5,7,9,13,22H,6,8,10-12H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.147 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -2.88691	SlogP: 2.08457	Reactive groups: 0

Topological Properties
Globularity: 0.0798698	Sterimol/B1: 1.969	Sterimol/B2: 4.6085	Sterimol/B3: 5.6677
Sterimol/B4: 6.34596	Sterimol/L: 17.6334

Surface and Volume Properties
Accessible surface: 596.097	Positive charged surface: 411.282	Negative charged surface: 179.943	Volume: 342
Hydrophobic surface: 475.702	Hydrophilic surface: 120.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.