MMsINC Database Search


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MMsINC code: MMs00456092

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1cccc1C(=O)NC(C(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H19N3O3/c1-12(21-18(23)16-7-4-10-24-16)17(22)19-9-8-13-11-20-15-6-3-2-5-14(13)15/h2-7,10-12,20H,8-9H2,1H3,(H,19,22)(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4325 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.90163	SlogP: 2.23807	Reactive groups: 0

Topological Properties
Globularity: 0.0521829	Sterimol/B1: 2.00608	Sterimol/B2: 3.04711	Sterimol/B3: 4.43761
Sterimol/B4: 6.97066	Sterimol/L: 19.2406

Surface and Volume Properties
Accessible surface: 608.153	Positive charged surface: 352.803	Negative charged surface: 250.626	Volume: 313.5
Hydrophobic surface: 451.493	Hydrophilic surface: 156.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.