MMsINC Database Search


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MMsINC code: MMs00920179

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C21H20N4O2/c1-15-7-8-20(27-15)19-13-17(16-5-2-3-6-18(16)24-19)21(26)23-9-4-11-25-12-10-22-14-25/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9612 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.88991	SlogP: 4.08622	Reactive groups: 0

Topological Properties
Globularity: 0.0245331	Sterimol/B1: 2.25097	Sterimol/B2: 3.44173	Sterimol/B3: 3.75324
Sterimol/B4: 12.3387	Sterimol/L: 16.8742

Surface and Volume Properties
Accessible surface: 667.974	Positive charged surface: 433.193	Negative charged surface: 229.246	Volume: 349.875
Hydrophobic surface: 569.214	Hydrophilic surface: 98.76

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.