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PEPTECH-ZINC02385878

MMsINC code: MMs02616327

Type: Ionized
Formula: C₂₄H₂₁N₂O₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccncc1)CC(=O)[O-]

InChI:

InChI=1/C24H22N2O4/c27-23(28)14-17(13-16-9-11-25-12-10-16)26-24(29)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,17,22H,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)=58.9441 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: 0.13665	Sterimol/B1: 4.2305	Sterimol/B2: 4.23862	Sterimol/B3: 5.11158
Sterimol/B4: 7.01842	Sterimol/L: 15.8271

Surface and Volume Properties
Accessible surface: 645.191	Positive charged surface: 367.501	Negative charged surface: 267.778	Volume: 385.75
Hydrophobic surface: 499.32	Hydrophilic surface: 145.871

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:

MMs02616326
PEPTECH-ZINC02385878