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MMsINC code: MMs02431807

Type: Ionized
Formula: C₂₄H₃₀NO₃+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1C)CCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29NO3/c1-3-23(27)28-24(21-12-8-5-9-13-21)15-17-25(18-19(24)2)16-14-22(26)20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3/p+1/t19-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1062 kcal/mol

Physical Properties
Molecular Weight: 380.508 g/mol	logS: -4.58456	SlogP: 3.3443	Reactive groups: 1

Topological Properties
Globularity: 0.0937546	Sterimol/B1: 2.44783	Sterimol/B2: 3.20319	Sterimol/B3: 5.12731
Sterimol/B4: 8.81706	Sterimol/L: 18.9855

Surface and Volume Properties
Accessible surface: 692.612	Positive charged surface: 453.084	Negative charged surface: 239.527	Volume: 400.625
Hydrophobic surface: 591.636	Hydrophilic surface: 100.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02431806
NCID-ZINC05046338