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NCID-ZINC01719567

MMsINC code: MMs02344689

Type: Ionized
Formula: C₂₈H₂₁N₂O₃-

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C28H22N2O3/c1-2-30-25-14-8-7-11-21(25)24-17-18(15-16-26(24)30)29-27(31)22-12-5-3-9-19(22)20-10-4-6-13-23(20)28(32)33/h3-17H,2H2,1H3,(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)=79.9146 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.487 g/mol	logS: -8.3689	SlogP: 5.3636	Reactive groups: 0

Topological Properties
Globularity: 0.149106	Sterimol/B1: 2.37497	Sterimol/B2: 3.44974	Sterimol/B3: 7.25179
Sterimol/B4: 7.66897	Sterimol/L: 17.1783

Surface and Volume Properties
Accessible surface: 694.945	Positive charged surface: 359.565	Negative charged surface: 325.587	Volume: 421.375
Hydrophobic surface: 595.128	Hydrophilic surface: 99.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02344688
NCID-ZINC01719567