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NCID-ZINC04783088

MMsINC code: MMs02405551

Type: Ionized
Formula: C₂₄H₃₄NO₂+

SMILES:

Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1C[NH+]1CCCCC1)C

InChI:

InChI=1/C24H33NO2/c1-24-10-9-18-19(21(24)7-8-23(24)27)6-5-16-14-22(26)17(13-20(16)18)15-25-11-3-2-4-12-25/h13-14,18-19,21,26H,2-12,15H2,1H3/p+1/t18-,19+,21-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -4.71379	SlogP: 3.65257	Reactive groups: 0

Topological Properties
Globularity: 0.0683076	Sterimol/B1: 2.6132	Sterimol/B2: 2.91061	Sterimol/B3: 5.38075
Sterimol/B4: 6.97455	Sterimol/L: 18.1442

Surface and Volume Properties
Accessible surface: 637.807	Positive charged surface: 495.382	Negative charged surface: 142.425	Volume: 385
Hydrophobic surface: 540.801	Hydrophilic surface: 97.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02405550
NCID-ZINC04783088