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MMsINC code: MMs01177190

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(N(Cc1nccn1C)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H22N4O/c1-25-14-12-23-21(25)16-26(22(27)17-7-3-2-4-8-17)13-11-18-15-24-20-10-6-5-9-19(18)20/h2-10,12,14-15,24H,11,13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.502 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -3.64224	SlogP: 4.41207	Reactive groups: 0

Topological Properties
Globularity: 0.087397	Sterimol/B1: 2.42675	Sterimol/B2: 2.9586	Sterimol/B3: 5.24972
Sterimol/B4: 7.16889	Sterimol/L: 17.3373

Surface and Volume Properties
Accessible surface: 601.781	Positive charged surface: 376.571	Negative charged surface: 220.156	Volume: 356.125
Hydrophobic surface: 498.385	Hydrophilic surface: 103.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.