MMsINC Database Search


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MMsINC code: MMs02611599

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NC1CC1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-20(22-14-6-7-14)16-8-5-13-10-21-11-15(19(13)23-16)18-9-12-3-1-2-4-17(12)25-18/h1-5,8-11,14H,6-7H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.132 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.40722	SlogP: 3.9352	Reactive groups: 0

Topological Properties
Globularity: 0.0656573	Sterimol/B1: 2.84581	Sterimol/B2: 3.8103	Sterimol/B3: 4.85605
Sterimol/B4: 8.06841	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 569.405	Positive charged surface: 345.56	Negative charged surface: 212.432	Volume: 313.625
Hydrophobic surface: 445.567	Hydrophilic surface: 123.838

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.