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MMsINC code: MMs01206470

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(NC(CC)C)CCN(CC(C)C)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C22H32N4O/c1-5-16(4)23-20(27)12-13-26(14-15(2)3)22-18-8-6-7-9-19(18)24-21(25-22)17-10-11-17/h6-9,15-17H,5,10-14H2,1-4H3,(H,23,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5323 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -4.30831	SlogP: 4.2744	Reactive groups: 0

Topological Properties
Globularity: 0.208602	Sterimol/B1: 3.38873	Sterimol/B2: 5.56889	Sterimol/B3: 5.91014
Sterimol/B4: 7.58643	Sterimol/L: 16.2911

Surface and Volume Properties
Accessible surface: 705.88	Positive charged surface: 484.569	Negative charged surface: 219.499	Volume: 393.5
Hydrophobic surface: 528.482	Hydrophilic surface: 177.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.