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MMsINC code: MMs02039289

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

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

InChI:

InChI=1/C17H24N4O2/c1-23-11-8-18-16(22)12-21-9-6-13(7-10-21)17-19-14-4-2-3-5-15(14)20-17/h2-5,13H,6-12H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8897 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -2.31147	SlogP: 1.5049	Reactive groups: 0

Topological Properties
Globularity: 0.0287255	Sterimol/B1: 2.38685	Sterimol/B2: 4.01904	Sterimol/B3: 4.14048
Sterimol/B4: 4.34986	Sterimol/L: 20.8488

Surface and Volume Properties
Accessible surface: 614.494	Positive charged surface: 475.272	Negative charged surface: 139.222	Volume: 314.625
Hydrophobic surface: 526.961	Hydrophilic surface: 87.533

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02039290
IFLAB-ZINC04315222