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NCID-ZINC01717432

MMsINC code: MMs02342859

Type: Ionized
Formula: C₂₃H₃₀NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC([NH+](C)C)CCCC1

InChI:

InChI=1/C23H29NO3/c1-24(2)20-15-9-10-16-21(17-20)27-22(25)23(26,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20-21,26H,9-10,15-17H2,1-2H3/p+1/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.213 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.36316	SlogP: 2.623	Reactive groups: 0

Topological Properties
Globularity: 0.101659	Sterimol/B1: 2.30568	Sterimol/B2: 5.3459	Sterimol/B3: 5.62323
Sterimol/B4: 6.78588	Sterimol/L: 16.0459

Surface and Volume Properties
Accessible surface: 663.697	Positive charged surface: 469.849	Negative charged surface: 193.848	Volume: 389
Hydrophobic surface: 574.335	Hydrophilic surface: 89.362

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

MMs02342858
NCID-ZINC01717432