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MMsINC code: MMs02441557

Type: Ionized
Formula: C₂₁H₂₄NO₂+

SMILES:

O(C(=O)C1CC(CCC1[NH3+])C1c2c(-c3c1cccc3)cccc2)C

InChI:

InChI=1/C21H23NO2/c1-24-21(23)18-12-13(10-11-19(18)22)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-9,13,18-20H,10-12,22H2,1H3/p+1/t13-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2563 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.13225	SlogP: 2.9987	Reactive groups: 0

Topological Properties
Globularity: 0.0868171	Sterimol/B1: 2.30546	Sterimol/B2: 4.38839	Sterimol/B3: 4.55884
Sterimol/B4: 7.07241	Sterimol/L: 15.134

Surface and Volume Properties
Accessible surface: 570.186	Positive charged surface: 393.609	Negative charged surface: 166.888	Volume: 331.625
Hydrophobic surface: 488.962	Hydrophilic surface: 81.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02441556
NCID-ZINC05105240