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MMsINC code: MMs02302162

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([NH+]1CCC(CC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-16-12-14-21(15-13-16)19(17-8-4-2-5-9-17)20(22)18-10-6-3-7-11-18/h2-11,16,19-20,22H,12-15H2,1H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.332 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.06667	SlogP: 2.9671	Reactive groups: 0

Topological Properties
Globularity: 0.130135	Sterimol/B1: 3.28725	Sterimol/B2: 3.88568	Sterimol/B3: 4.19701
Sterimol/B4: 6.35247	Sterimol/L: 15.4823

Surface and Volume Properties
Accessible surface: 555.869	Positive charged surface: 395.594	Negative charged surface: 160.275	Volume: 325.375
Hydrophobic surface: 496.175	Hydrophilic surface: 59.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02302161
NCID-ZINC01666025