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ENAMINE-ZINC03283841

MMsINC code: MMs01349466

Type: Ionized
Formula: C₂₇H₂₅N₂O₄-

SMILES:

O=C([O-])c1ccc(cc1)C=C(C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C27H26N2O4/c30-25(28-17-15-20-7-3-1-4-8-20)24(19-22-11-13-23(14-12-22)27(32)33)26(31)29-18-16-21-9-5-2-6-10-21/h1-14,19H,15-18H2,(H,28,30)(H,29,31)(H,32,33)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2613 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.507 g/mol	logS: -6.10758	SlogP: 2.15124	Reactive groups: 0

Topological Properties
Globularity: 0.0576233	Sterimol/B1: 3.58626	Sterimol/B2: 4.02938	Sterimol/B3: 6.36743
Sterimol/B4: 8.21195	Sterimol/L: 20.0022

Surface and Volume Properties
Accessible surface: 786.972	Positive charged surface: 437.686	Negative charged surface: 349.286	Volume: 438.75
Hydrophobic surface: 635.655	Hydrophilic surface: 151.317

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:

MMs01349465
ENAMINE-ZINC03283841