MMsINC Database Search


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MMsINC code: MMs03287994

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)C#N)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H15N3O4/c1-2-21(27)15-7-17-18-13(6-12-4-3-11(8-22)5-16(12)23-18)9-24(17)19(25)14(15)10-28-20(21)26/h3-7,27H,2,9-10H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.271 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -4.76847	SlogP: 2.06408	Reactive groups: 0

Topological Properties
Globularity: 0.0290183	Sterimol/B1: 2.46132	Sterimol/B2: 3.25553	Sterimol/B3: 4.00903
Sterimol/B4: 8.01758	Sterimol/L: 16.2583

Surface and Volume Properties
Accessible surface: 589.461	Positive charged surface: 335.443	Negative charged surface: 248.811	Volume: 333.75
Hydrophobic surface: 333.511	Hydrophilic surface: 255.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.