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MMsINC code: MMs02039301

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O=C(NCC=C)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H22N4O/c1-2-9-18-16(22)12-21-10-7-13(8-11-21)17-19-14-5-3-4-6-15(14)20-17/h2-6,13H,1,7-12H2,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7367 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -2.66506	SlogP: 2.0445	Reactive groups: 0

Topological Properties
Globularity: 0.0316641	Sterimol/B1: 2.59639	Sterimol/B2: 2.98732	Sterimol/B3: 3.70171
Sterimol/B4: 5.42072	Sterimol/L: 20.3518

Surface and Volume Properties
Accessible surface: 588.347	Positive charged surface: 403.594	Negative charged surface: 184.753	Volume: 303
Hydrophobic surface: 444.927	Hydrophilic surface: 143.42

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02039302
IFLAB-ZINC04315234