MMsINC Database Search


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MMsINC code: MMs03262286

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)=87.0509 kcal/mol

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

Topological Properties
Globularity: 0.111729	Sterimol/B1: 3.23862	Sterimol/B2: 3.81419	Sterimol/B3: 4.39579
Sterimol/B4: 7.43871	Sterimol/L: 15.8979

Surface and Volume Properties
Accessible surface: 556.118	Positive charged surface: 294.549	Negative charged surface: 261.569	Volume: 310.375
Hydrophobic surface: 467.539	Hydrophilic surface: 88.579

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.