MMsINC Database Search


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MMsINC code: MMs03794761

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(NCCN1CCCC1)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H26N4O/c1-14-6-7-16(12-15(14)2)17-13-18(22(3)21-17)19(24)20-8-11-23-9-4-5-10-23/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1266 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -3.80727	SlogP: 2.88874	Reactive groups: 0

Topological Properties
Globularity: 0.0167232	Sterimol/B1: 2.42427	Sterimol/B2: 3.1134	Sterimol/B3: 3.36502
Sterimol/B4: 8.70446	Sterimol/L: 19.1508

Surface and Volume Properties
Accessible surface: 639.417	Positive charged surface: 465.566	Negative charged surface: 173.851	Volume: 339.125
Hydrophobic surface: 570.57	Hydrophilic surface: 68.847

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

MMs03794762
PUBCHEM-ZINC06556863