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MMsINC code: MMs01169085

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C22H26N4O2/c1-15-7-9-18(10-8-15)26-21(12-19(23-26)20-6-5-11-24(20)4)22(27)25-13-16(2)28-17(3)14-25/h5-12,16-17H,13-14H2,1-4H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.679 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.85288	SlogP: 3.79482	Reactive groups: 0

Topological Properties
Globularity: 0.082544	Sterimol/B1: 3.22987	Sterimol/B2: 3.73836	Sterimol/B3: 7.37198
Sterimol/B4: 8.3118	Sterimol/L: 15.168

Surface and Volume Properties
Accessible surface: 662.566	Positive charged surface: 425.619	Negative charged surface: 236.947	Volume: 376.25
Hydrophobic surface: 552.458	Hydrophilic surface: 110.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.