MMsINC Database Search


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MMsINC code: MMs00568318

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(NCCN1CCNCC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H20N4O/c20-15(17-7-10-19-8-5-16-6-9-19)14-11-12-3-1-2-4-13(12)18-14/h1-4,11,16,18H,5-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4571 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -1.7875	SlogP: 0.8029	Reactive groups: 0

Topological Properties
Globularity: 0.0205059	Sterimol/B1: 3.10374	Sterimol/B2: 3.13783	Sterimol/B3: 4.02849
Sterimol/B4: 4.11944	Sterimol/L: 18.1504

Surface and Volume Properties
Accessible surface: 540.107	Positive charged surface: 384.633	Negative charged surface: 149.91	Volume: 273.5
Hydrophobic surface: 436.65	Hydrophilic surface: 103.457

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

MMs00568319
CHEMBLOCK-ZINC04664910