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ENAMINE-ZINC06552018

MMsINC code: MMs01671931

Type: Ionized
Formula: C₂₄H₂₆N₃O₂+

SMILES:

O=C(Nc1ccccc1)c1ccccc1NC(=O)C[NH+](Cc1ccccc1C)C

InChI:

InChI=1/C24H25N3O2/c1-18-10-6-7-11-19(18)16-27(2)17-23(28)26-22-15-9-8-14-21(22)24(29)25-20-12-4-3-5-13-20/h3-15H,16-17H2,1-2H3,(H,25,29)(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4579 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.67228	SlogP: 3.16712	Reactive groups: 0

Topological Properties
Globularity: 0.0527567	Sterimol/B1: 2.24633	Sterimol/B2: 6.15672	Sterimol/B3: 6.40298
Sterimol/B4: 6.48152	Sterimol/L: 20.2111

Surface and Volume Properties
Accessible surface: 706.682	Positive charged surface: 437.213	Negative charged surface: 269.469	Volume: 398.375
Hydrophobic surface: 627.368	Hydrophilic surface: 79.314

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:

MMs01671930
ENAMINE-ZINC06552018