MMsINC Database Search


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MMsINC code: MMs00732060

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O1CCN(CC1)c1nc(NC2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C18H24N4O/c1-2-6-14(7-3-1)19-17-15-8-4-5-9-16(15)20-18(21-17)22-10-12-23-13-11-22/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.193 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -4.53391	SlogP: 3.211	Reactive groups: 0

Topological Properties
Globularity: 0.0850541	Sterimol/B1: 2.47976	Sterimol/B2: 3.34988	Sterimol/B3: 3.79994
Sterimol/B4: 10.4106	Sterimol/L: 13.8435

Surface and Volume Properties
Accessible surface: 575.574	Positive charged surface: 440.431	Negative charged surface: 129.607	Volume: 315
Hydrophobic surface: 518.572	Hydrophilic surface: 57.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.