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MMsINC code: MMs00993245

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CCCCC1C

InChI:

InChI=1/C18H22N4O/c1-13-6-4-5-9-21(13)10-11-22-12-19-16-14-7-2-3-8-15(14)20-17(16)18(22)23/h2-3,7-8,12-13,20H,4-6,9-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.483 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.40381	SlogP: 3.1579	Reactive groups: 0

Topological Properties
Globularity: 0.0400728	Sterimol/B1: 2.16898	Sterimol/B2: 2.49749	Sterimol/B3: 4.12493
Sterimol/B4: 6.29133	Sterimol/L: 18.1178

Surface and Volume Properties
Accessible surface: 568.066	Positive charged surface: 390.068	Negative charged surface: 172.123	Volume: 306.625
Hydrophobic surface: 452.063	Hydrophilic surface: 116.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00993246
CHEMDIV-ZINC05152201