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PEPTECH-ZINC02385873

MMsINC code: MMs02616324

Type: Ionized
Formula: C₂₄H₂₁N₂O₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cccnc1)CC(=O)[O-]

InChI:

InChI=1/C24H22N2O4/c27-23(28)13-17(12-16-6-5-11-25-14-16)26-24(29)30-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-11,14,17,22H,12-13,15H2,(H,26,29)(H,27,28)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.442 g/mol	logS: -4.80208	SlogP: 2.67137	Reactive groups: 0

Topological Properties
Globularity: 0.0565243	Sterimol/B1: 3.6919	Sterimol/B2: 3.70185	Sterimol/B3: 3.85626
Sterimol/B4: 8.60877	Sterimol/L: 15.0724

Surface and Volume Properties
Accessible surface: 663.356	Positive charged surface: 384.293	Negative charged surface: 269.528	Volume: 384.5
Hydrophobic surface: 531.579	Hydrophilic surface: 131.777

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02616323
PEPTECH-ZINC02385873