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MMsINC code: MMs01035954

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C1N(Cc2ccc(cc2)C)C(=Nc2ncccc12)CCC(=O)[O-]

InChI:

InChI=1/C18H17N3O3/c1-12-4-6-13(7-5-12)11-21-15(8-9-16(22)23)20-17-14(18(21)24)3-2-10-19-17/h2-7,10H,8-9,11H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1398 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -3.40053	SlogP: 1.87252	Reactive groups: 0

Topological Properties
Globularity: 0.129551	Sterimol/B1: 2.32157	Sterimol/B2: 4.63798	Sterimol/B3: 5.45393
Sterimol/B4: 8.55198	Sterimol/L: 14.4904

Surface and Volume Properties
Accessible surface: 561.572	Positive charged surface: 330.198	Negative charged surface: 231.375	Volume: 304.375
Hydrophobic surface: 393.498	Hydrophilic surface: 168.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01035953
CHEMDIV-ZINC06808435