MMsINC Database Search


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MMsINC code: MMs01036576

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(Nc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C

InChI:

InChI=1/C22H28N4O/c1-14-18(12-13-19(27)24-17-10-8-7-9-11-17)15(2)23-21-20(14)16(3)25-26(21)22(4,5)6/h7-11H,12-13H2,1-6H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.108 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.53624	SlogP: 4.99433	Reactive groups: 0

Topological Properties
Globularity: 0.0486323	Sterimol/B1: 2.97732	Sterimol/B2: 3.11399	Sterimol/B3: 4.12406
Sterimol/B4: 7.10637	Sterimol/L: 19.8985

Surface and Volume Properties
Accessible surface: 661.683	Positive charged surface: 423.806	Negative charged surface: 232.426	Volume: 377
Hydrophobic surface: 561.688	Hydrophilic surface: 99.995

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: no related molecules available.