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COMGENEX-ZINC06872116

MMsINC code: MMs01219127

Type: Neutral
Formula: C₂₄H₂₉N₄O₃+

SMILES:

O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C24H28N4O3/c1-27-12-14-28(15-13-27)24(30)21(16-18-8-4-2-5-9-18)25-23(29)22-17-20(26-31-22)19-10-6-3-7-11-19/h2-11,21-22H,12-17H2,1H3,(H,25,29)/p+1/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.754 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.03896	SlogP: 0.26397	Reactive groups: 0

Topological Properties
Globularity: 0.0937078	Sterimol/B1: 2.47645	Sterimol/B2: 4.82108	Sterimol/B3: 4.96762
Sterimol/B4: 5.44834	Sterimol/L: 19.1625

Surface and Volume Properties
Accessible surface: 663.913	Positive charged surface: 470.451	Negative charged surface: 193.462	Volume: 421.25
Hydrophobic surface: 510.628	Hydrophilic surface: 153.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs01219128
COMGENEX-ZINC06872116