MMsINC Database Search


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MMsINC code: MMs03262250

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

OC(C(n1cccc1)n1nnc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H18N4O/c1-14-8-10-15(11-9-14)18(24)19(22-12-4-5-13-22)23-17-7-3-2-6-16(17)20-21-23/h2-13,18-19,24H,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0698 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.10225	SlogP: 3.51272	Reactive groups: 0

Topological Properties
Globularity: 0.110687	Sterimol/B1: 3.19347	Sterimol/B2: 3.72606	Sterimol/B3: 3.96391
Sterimol/B4: 7.21146	Sterimol/L: 16.0078

Surface and Volume Properties
Accessible surface: 559.213	Positive charged surface: 297.55	Negative charged surface: 261.663	Volume: 313.5
Hydrophobic surface: 464.053	Hydrophilic surface: 95.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.