MMsINC Database Search


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MMsINC code: MMs02610206

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N(CC)CC)c1)C

InChI:

InChI=1/C21H24N4O/c1-5-25(6-2)21-12-20(23-15(3)24-21)18-11-17(13-22-14-18)16-7-9-19(26-4)10-8-16/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8013 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.78692	SlogP: 4.36882	Reactive groups: 0

Topological Properties
Globularity: 0.0197431	Sterimol/B1: 2.11122	Sterimol/B2: 2.85768	Sterimol/B3: 4.36826
Sterimol/B4: 7.8224	Sterimol/L: 19.0932

Surface and Volume Properties
Accessible surface: 642.702	Positive charged surface: 450.638	Negative charged surface: 178.173	Volume: 354.75
Hydrophobic surface: 527.276	Hydrophilic surface: 115.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.