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ENAMINE-ZINC02632638

MMsINC code: MMs01263321

Type: Ionized
Formula: C₂₃H₂₅N₄O₂+

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1c2c(nc3c1cccc3)CC[NH+](C2)CC

InChI:

InChI=1/C23H24N4O2/c1-3-27-13-12-21-19(14-27)22(18-6-4-5-7-20(18)26-21)23(29)25-17-10-8-16(9-11-17)24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1639 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -4.66392	SlogP: 2.67277	Reactive groups: 0

Topological Properties
Globularity: 0.0451898	Sterimol/B1: 2.53533	Sterimol/B2: 2.89614	Sterimol/B3: 4.20116
Sterimol/B4: 12.2001	Sterimol/L: 18.1883

Surface and Volume Properties
Accessible surface: 687.177	Positive charged surface: 443.174	Negative charged surface: 239.057	Volume: 384.75
Hydrophobic surface: 545.794	Hydrophilic surface: 141.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01263320
ENAMINE-ZINC02632638