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MMsINC code: MMs01186312

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C1CCCC1)C

InChI:

InChI=1/C18H23N3O3/c1-3-21-15-9-8-13(18(23)24)10-14(15)20-16(21)11(2)19-17(22)12-6-4-5-7-12/h8-12H,3-7H2,1-2H3,(H,19,22)(H,23,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.898 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.63966	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0852072	Sterimol/B1: 2.37074	Sterimol/B2: 3.15513	Sterimol/B3: 4.85874
Sterimol/B4: 8.96099	Sterimol/L: 17.1176

Surface and Volume Properties
Accessible surface: 602.432	Positive charged surface: 402.78	Negative charged surface: 199.652	Volume: 322.75
Hydrophobic surface: 415.184	Hydrophilic surface: 187.248

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01186313
COMGENEX-ZINC06690782