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MMsINC code: MMs01825995

Type: Ionized
Formula: C₂₃H₂₆NO+

SMILES:

Oc1ccccc1C(CC[NH2+]C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H25NO/c1-18(19-10-4-2-5-11-19)24-17-16-21(20-12-6-3-7-13-20)22-14-8-9-15-23(22)25/h2-15,18,21,24-25H,16-17H2,1H3/p+1/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3258 kcal/mol

Physical Properties
Molecular Weight: 332.467 g/mol	logS: -4.73985	SlogP: 4.3343	Reactive groups: 0

Topological Properties
Globularity: 0.142617	Sterimol/B1: 1.98602	Sterimol/B2: 5.34967	Sterimol/B3: 6.12245
Sterimol/B4: 6.74084	Sterimol/L: 16.5754

Surface and Volume Properties
Accessible surface: 646.712	Positive charged surface: 403.165	Negative charged surface: 243.547	Volume: 362.875
Hydrophobic surface: 575.107	Hydrophilic surface: 71.605

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

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Parent related molecule:

MMs01825994
IBS-ZINC02294878