MMsINC Database Search


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MMsINC code: MMs00436533

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O1CCN(CC1)c1nc(N2CC(CCC2)C)c2c(n1)cccc2

InChI:

InChI=1/C18H24N4O/c1-14-5-4-8-22(13-14)17-15-6-2-3-7-16(15)19-18(20-17)21-9-11-23-12-10-21/h2-3,6-7,14H,4-5,8-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.7 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -4.14964	SlogP: 2.7027	Reactive groups: 0

Topological Properties
Globularity: 0.124204	Sterimol/B1: 2.46643	Sterimol/B2: 3.26641	Sterimol/B3: 6.00459
Sterimol/B4: 9.14876	Sterimol/L: 14.1951

Surface and Volume Properties
Accessible surface: 571.669	Positive charged surface: 444.46	Negative charged surface: 123.295	Volume: 314.75
Hydrophobic surface: 498.812	Hydrophilic surface: 72.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.