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MMsINC code: MMs02288034

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

OC(=O)C(NCc1ccccc1)C(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H20N2O4/c21-17(22)15(19-11-13-7-3-1-4-8-13)16(18(23)24)20-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8675 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.6519	SlogP: 2.0052	Reactive groups: 0

Topological Properties
Globularity: 0.0764132	Sterimol/B1: 3.50442	Sterimol/B2: 3.54638	Sterimol/B3: 4.11752
Sterimol/B4: 4.27739	Sterimol/L: 18.5346

Surface and Volume Properties
Accessible surface: 597.432	Positive charged surface: 356.272	Negative charged surface: 241.16	Volume: 316.125
Hydrophobic surface: 440.202	Hydrophilic surface: 157.23

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02288035
NCID-ZINC01647585