MMsINC Database Search


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MMsINC code: MMs01888153

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C1c2c(CCC13N=NCC3c1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H18N2O/c1-13-6-8-15(9-7-13)17-12-20-21-19(17)11-10-14-4-2-3-5-16(14)18(19)22/h2-9,17H,10-12H2,1H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.876 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.44154	SlogP: 4.11229	Reactive groups: 0

Topological Properties
Globularity: 0.120344	Sterimol/B1: 3.14101	Sterimol/B2: 3.51417	Sterimol/B3: 3.96442
Sterimol/B4: 7.04797	Sterimol/L: 14.4716

Surface and Volume Properties
Accessible surface: 501.735	Positive charged surface: 289.174	Negative charged surface: 212.561	Volume: 286.75
Hydrophobic surface: 434.271	Hydrophilic surface: 67.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.