MMsINC Database Search


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MMsINC code: MMs02291712

Type: Ionized
Formula: C₂₄H₂₉N₂O₃+

SMILES:

O1CC[NH+](CC1)CCn1c-2c(CCc3cc(OC)ccc-23)c2cc(OC)ccc12

InChI:

InChI=1/C24H28N2O3/c1-27-18-4-7-20-17(15-18)3-6-21-22-16-19(28-2)5-8-23(22)26(24(20)21)10-9-25-11-13-29-14-12-25/h4-5,7-8,15-16H,3,6,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.539 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -4.76206	SlogP: 2.60554	Reactive groups: 0

Topological Properties
Globularity: 0.0595697	Sterimol/B1: 3.34437	Sterimol/B2: 3.42444	Sterimol/B3: 3.87082
Sterimol/B4: 10.5737	Sterimol/L: 18.099

Surface and Volume Properties
Accessible surface: 680.282	Positive charged surface: 539.143	Negative charged surface: 135.721	Volume: 398.5
Hydrophobic surface: 624.066	Hydrophilic surface: 56.216

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

search links for this molecule:

Parent related molecule:

MMs02291711
NCID-ZINC01652492