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CHEMDIV-ZINC04734275

MMsINC code: MMs00946199

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CC[NH+](CC2)CCC)cc1

InChI:

InChI=1/C24H28N4O2/c1-3-12-27-13-15-28(16-14-27)24(29)22-17-25-23(21-7-5-4-6-20(21)22)26-18-8-10-19(30-2)11-9-18/h4-11,17H,3,12-16H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.06 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.57804	SlogP: 2.7377	Reactive groups: 0

Topological Properties
Globularity: 0.0596066	Sterimol/B1: 2.56823	Sterimol/B2: 4.11465	Sterimol/B3: 6.27142
Sterimol/B4: 7.3021	Sterimol/L: 22.2969

Surface and Volume Properties
Accessible surface: 724.062	Positive charged surface: 526.043	Negative charged surface: 191.088	Volume: 412.25
Hydrophobic surface: 618.369	Hydrophilic surface: 105.693

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:

MMs00946198
CHEMDIV-ZINC04734275