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MMsINC code: MMs01695739

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O=C(N1CCN(CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C22H26N4O2/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)23-22(28)15-24-10-12-25(13-11-24)16(2)27/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.856 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.06544	SlogP: 3.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0563171	Sterimol/B1: 3.71997	Sterimol/B2: 3.88695	Sterimol/B3: 4.10114
Sterimol/B4: 7.37342	Sterimol/L: 19.1117

Surface and Volume Properties
Accessible surface: 665.109	Positive charged surface: 450.57	Negative charged surface: 204.036	Volume: 376
Hydrophobic surface: 564.553	Hydrophilic surface: 100.556

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

MMs01695740
ENAMINE-ZINC06784563