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MMsINC code: MMs01193519

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(CCn1c2c(nc1CNC(=O)C1CCCC1)cc(cc2)C(O)=O)C

InChI:

InChI=1/C18H23N3O4/c1-25-9-8-21-15-7-6-13(18(23)24)10-14(15)20-16(21)11-19-17(22)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1296 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.12788	SlogP: 2.7201	Reactive groups: 0

Topological Properties
Globularity: 0.089956	Sterimol/B1: 2.52746	Sterimol/B2: 2.78363	Sterimol/B3: 5.11694
Sterimol/B4: 9.60157	Sterimol/L: 17.6595

Surface and Volume Properties
Accessible surface: 620.523	Positive charged surface: 444.457	Negative charged surface: 176.066	Volume: 329.75
Hydrophobic surface: 447.893	Hydrophilic surface: 172.63

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01193520
COMGENEX-ZINC06722856