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MMsINC code: MMs01025782

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCN1CCCC1

InChI:

InChI=1/C18H21N5O2/c24-16(19-8-12-21-9-1-2-10-21)13-23-17-14(5-3-7-20-17)22-11-4-6-15(22)18(23)25/h3-7,11H,1-2,8-10,12-13H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9319 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -1.59335	SlogP: 1.0445	Reactive groups: 0

Topological Properties
Globularity: 0.054136	Sterimol/B1: 2.46345	Sterimol/B2: 3.65557	Sterimol/B3: 4.00812
Sterimol/B4: 8.30434	Sterimol/L: 18.0351

Surface and Volume Properties
Accessible surface: 613.753	Positive charged surface: 426.434	Negative charged surface: 187.319	Volume: 325.375
Hydrophobic surface: 494.383	Hydrophilic surface: 119.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01025783
CHEMDIV-ZINC06797283