MMsINC Database Search


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MMsINC code: MMs00397586

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O=C(N1CCCC1)CN1CCC(n2nnc3c2cccc3)CC1

InChI:

InChI=1/C17H23N5O/c23-17(21-9-3-4-10-21)13-20-11-7-14(8-12-20)22-16-6-2-1-5-15(16)18-19-22/h1-2,5-6,14H,3-4,7-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1784 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -2.1199	SlogP: 1.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0487189	Sterimol/B1: 2.94455	Sterimol/B2: 3.53555	Sterimol/B3: 3.55971
Sterimol/B4: 4.37501	Sterimol/L: 18.7948

Surface and Volume Properties
Accessible surface: 579.21	Positive charged surface: 406.159	Negative charged surface: 173.051	Volume: 310
Hydrophobic surface: 497.972	Hydrophilic surface: 81.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00397587
ASINEX-ZINC04895186