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PUBCHEM-ZINC03607667

MMsINC code: MMs03020612

Type: Ionized
Formula: C₂₄H₃₄NO₂+

SMILES:

O(CCC)c1ccc(cc1)C(O)C([NH+]1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C24H33NO2/c1-3-17-27-23-11-9-22(10-12-23)24(26)19(2)25-15-13-21(14-16-25)18-20-7-5-4-6-8-20/h4-12,19,21,24,26H,3,13-18H2,1-2H3/p+1/t19-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3477 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -4.7075	SlogP: 3.53037	Reactive groups: 0

Topological Properties
Globularity: 0.0901458	Sterimol/B1: 2.74353	Sterimol/B2: 3.51645	Sterimol/B3: 4.75584
Sterimol/B4: 8.68273	Sterimol/L: 19.6374

Surface and Volume Properties
Accessible surface: 700.251	Positive charged surface: 499.338	Negative charged surface: 200.914	Volume: 403.375
Hydrophobic surface: 606.873	Hydrophilic surface: 93.378

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:

MMs03020611
PUBCHEM-ZINC03607667