MMsINC Database Search


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MMsINC code: MMs01020254

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NC(C)C)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C21H26N4O/c1-13(2)22-19(26)12-11-18-14(3)23-21-20(17-9-7-6-8-10-17)15(4)24-25(21)16(18)5/h6-10,13H,11-12H2,1-5H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9792 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.55695	SlogP: 4.50032	Reactive groups: 0

Topological Properties
Globularity: 0.0578939	Sterimol/B1: 2.16665	Sterimol/B2: 2.34302	Sterimol/B3: 5.20903
Sterimol/B4: 7.57251	Sterimol/L: 18.8701

Surface and Volume Properties
Accessible surface: 667.003	Positive charged surface: 419.886	Negative charged surface: 247.117	Volume: 360.625
Hydrophobic surface: 560.077	Hydrophilic surface: 106.926

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.