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COMGENEX-ZINC04875439

MMsINC code: MMs01165129

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C24H28N4O2/c1-18-8-9-20(16-19(18)2)22-17-23(28(26-22)21-6-4-3-5-7-21)24(29)25-10-11-27-12-14-30-15-13-27/h3-9,16-17H,10-15H2,1-2H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3425 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.34584	SlogP: 1.80104	Reactive groups: 0

Topological Properties
Globularity: 0.0360937	Sterimol/B1: 2.45454	Sterimol/B2: 3.45099	Sterimol/B3: 3.65823
Sterimol/B4: 11.4041	Sterimol/L: 19.37

Surface and Volume Properties
Accessible surface: 735.351	Positive charged surface: 497.741	Negative charged surface: 237.609	Volume: 417.125
Hydrophobic surface: 644.246	Hydrophilic surface: 91.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01165128
COMGENEX-ZINC04875439