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PUBCHEM-ZINC05850853

MMsINC code: MMs03416657

Type: Ionized
Formula: C₂₂H₂₅N₂O₄-

SMILES:

O=C(NC(CCCCNC(=O)Cc1ccccc1)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C22H26N2O4/c25-20(15-17-9-3-1-4-10-17)23-14-8-7-13-19(22(27)28)24-21(26)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1674 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.45602	SlogP: 0.99294	Reactive groups: 0

Topological Properties
Globularity: 0.0379655	Sterimol/B1: 2.41778	Sterimol/B2: 4.02916	Sterimol/B3: 5.14219
Sterimol/B4: 8.28665	Sterimol/L: 20.4593

Surface and Volume Properties
Accessible surface: 717.285	Positive charged surface: 431.465	Negative charged surface: 285.821	Volume: 382.5
Hydrophobic surface: 564.911	Hydrophilic surface: 152.374

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

MMs03416656
PUBCHEM-ZINC05850853