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MMsINC code: MMs02202593

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC(=O)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H18N2O3/c1-10(17-14(18)6-7-15(19)20)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5742 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -1.96927	SlogP: 2.07987	Reactive groups: 0

Topological Properties
Globularity: 0.159948	Sterimol/B1: 2.25988	Sterimol/B2: 3.23393	Sterimol/B3: 4.19971
Sterimol/B4: 9.61781	Sterimol/L: 13.0736

Surface and Volume Properties
Accessible surface: 511.319	Positive charged surface: 325.142	Negative charged surface: 183.388	Volume: 267.375
Hydrophobic surface: 317.321	Hydrophilic surface: 193.998

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

MMs02202594
NANOSIN-ZINC03098587