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PEPTECH-ZINC02575643

MMsINC code: MMs02616777

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0319 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: 0.0513813	Sterimol/B1: 3.44356	Sterimol/B2: 3.46924	Sterimol/B3: 3.48509
Sterimol/B4: 8.51381	Sterimol/L: 15.2489

Surface and Volume Properties
Accessible surface: 666.46	Positive charged surface: 386.29	Negative charged surface: 270.181	Volume: 387.25
Hydrophobic surface: 536.958	Hydrophilic surface: 129.502

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:

MMs02616776
PEPTECH-ZINC02575643