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PUBCHEM-ZINC03678779

MMsINC code: MMs03040236

Type: Ionized
Formula: C₂₃H₂₉N₃O₃+2

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C23H27N3O3/c1-26(2)12-13-29-16-10-8-15(9-11-16)21-22-18(14-20(25-21)23(27)28-3)17-6-4-5-7-19(17)24-22/h4-11,20-21,24-25H,12-14H2,1-3H3/p+2/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8233 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -3.82763	SlogP: 0.53717	Reactive groups: 0

Topological Properties
Globularity: 0.0568667	Sterimol/B1: 3.00861	Sterimol/B2: 4.37635	Sterimol/B3: 5.3837
Sterimol/B4: 7.16777	Sterimol/L: 19.1612

Surface and Volume Properties
Accessible surface: 712.8	Positive charged surface: 556.251	Negative charged surface: 152.248	Volume: 402.75
Hydrophobic surface: 585.381	Hydrophilic surface: 127.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03040235
PUBCHEM-ZINC03678779