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CHEMDIV-ZINC04930665

MMsINC code: MMs00969950

Type: Ionized
Formula: C₂₄H₂₇N₄O₂+

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCC[NH+](Cc1ccccc1)C)cccc2

InChI:

InChI=1/C24H26N4O2/c1-27(16-17-9-4-3-5-10-17)14-8-13-25-24(30)21-15-19-22(28(21)2)18-11-6-7-12-20(18)26-23(19)29/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,25,30)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.08 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -4.584	SlogP: 2.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0337094	Sterimol/B1: 3.23233	Sterimol/B2: 4.1331	Sterimol/B3: 4.70635
Sterimol/B4: 5.80169	Sterimol/L: 20.95

Surface and Volume Properties
Accessible surface: 712.565	Positive charged surface: 467.518	Negative charged surface: 245.047	Volume: 408
Hydrophobic surface: 554.954	Hydrophilic surface: 157.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00969949
CHEMDIV-ZINC04930665