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NANOSIN-ZINC01507929

MMsINC code: MMs02195613

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCNC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C25H22N2O4/c28-24(20-8-4-5-9-21(20)25(29)30)26-13-12-18-15-27-23-11-10-19(14-22(18)23)31-16-17-6-2-1-3-7-17/h1-11,14-15,27H,12-13,16H2,(H,26,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4119 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -5.69841	SlogP: 3.34927	Reactive groups: 0

Topological Properties
Globularity: 0.0346437	Sterimol/B1: 2.50164	Sterimol/B2: 3.29072	Sterimol/B3: 4.16427
Sterimol/B4: 10.8135	Sterimol/L: 19.0018

Surface and Volume Properties
Accessible surface: 732.747	Positive charged surface: 401.343	Negative charged surface: 326.68	Volume: 398.625
Hydrophobic surface: 572.255	Hydrophilic surface: 160.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02195612
NANOSIN-ZINC01507929