MMsINC Database Search


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MMsINC code: MMs01214311

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(Nc1c(ncnc1N(C)C)-c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O/c1-14-8-10-16(11-9-14)21(26)24-19-18(17-7-5-6-15(2)12-17)22-13-23-20(19)25(3)4/h5-13H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.796 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.83942	SlogP: 4.07874	Reactive groups: 0

Topological Properties
Globularity: 0.0976208	Sterimol/B1: 3.33401	Sterimol/B2: 3.8791	Sterimol/B3: 4.21195
Sterimol/B4: 9.07698	Sterimol/L: 14.9164

Surface and Volume Properties
Accessible surface: 614.711	Positive charged surface: 421.718	Negative charged surface: 190.145	Volume: 349.125
Hydrophobic surface: 540.12	Hydrophilic surface: 74.591

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.