MMsINC Database Search


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MMsINC code: MMs00945788

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

Oc1cc(ccc1)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)CC

InChI:

InChI=1/C21H20N4O/c1-3-15-7-4-6-14(2)19(15)24-21-20(16-8-5-9-17(26)12-16)23-18-13-22-10-11-25(18)21/h4-13,24,26H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.5 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.80494	SlogP: 4.73079	Reactive groups: 0

Topological Properties
Globularity: 0.260474	Sterimol/B1: 2.24452	Sterimol/B2: 2.42255	Sterimol/B3: 6.92941
Sterimol/B4: 9.41934	Sterimol/L: 14.8213

Surface and Volume Properties
Accessible surface: 585.113	Positive charged surface: 383.059	Negative charged surface: 202.054	Volume: 340.375
Hydrophobic surface: 453.323	Hydrophilic surface: 131.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.