MMsINC Database Search


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MMsINC code: MMs02486327

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC1C(CC([NH+](C)C1C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-15-14-20(17-10-6-4-7-11-17,18-12-8-5-9-13-18)19(22)16(2)21(15)3/h4-13,15-16,19,22H,14H2,1-3H3/p+1/t15-,16+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1715 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.61292	SlogP: 2.029	Reactive groups: 0

Topological Properties
Globularity: 0.420305	Sterimol/B1: 2.39183	Sterimol/B2: 3.45597	Sterimol/B3: 7.39918
Sterimol/B4: 7.56786	Sterimol/L: 12.9482

Surface and Volume Properties
Accessible surface: 539.918	Positive charged surface: 361.268	Negative charged surface: 178.65	Volume: 323.375
Hydrophobic surface: 457.651	Hydrophilic surface: 82.267

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02486326
NCID-ZINC05699674