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MMsINC code: MMs00895533

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(NCCN1CCCCCC1)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C22H32N4O/c27-22(23-12-15-25-13-6-1-2-7-14-25)18-10-11-21-20(16-18)24-17-26(21)19-8-4-3-5-9-19/h10-11,16-17,19H,1-9,12-15H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7915 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -4.16967	SlogP: 4.2428	Reactive groups: 0

Topological Properties
Globularity: 0.0262417	Sterimol/B1: 3.52938	Sterimol/B2: 3.8467	Sterimol/B3: 4.08366
Sterimol/B4: 4.85268	Sterimol/L: 21.4256

Surface and Volume Properties
Accessible surface: 671.253	Positive charged surface: 507.915	Negative charged surface: 163.338	Volume: 381
Hydrophobic surface: 600.024	Hydrophilic surface: 71.229

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

MMs00895534
CHEMDIV-ZINC02941153