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MMsINC code: MMs00794945

Type: Ionized
Formula: C₂₄H₃₂NO₃+

SMILES:

O(CCC[NH+]1CCC(CC1)Cc1ccccc1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C24H31NO3/c1-19(26)22-9-10-23(24(18-22)27-2)28-16-6-13-25-14-11-21(12-15-25)17-20-7-4-3-5-8-20/h3-5,7-10,18,21H,6,11-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0225 kcal/mol

Physical Properties
Molecular Weight: 382.524 g/mol	logS: -4.64471	SlogP: 3.20427	Reactive groups: 0

Topological Properties
Globularity: 0.0375444	Sterimol/B1: 3.08996	Sterimol/B2: 3.17095	Sterimol/B3: 4.95139
Sterimol/B4: 7.0493	Sterimol/L: 22.2983

Surface and Volume Properties
Accessible surface: 743.459	Positive charged surface: 548.487	Negative charged surface: 194.973	Volume: 405.25
Hydrophobic surface: 669.177	Hydrophilic surface: 74.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00794944
CHEMBRIDGE-ZINC04832224