MMsINC Database Search


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MMsINC code: MMs02400046

Type: Ionized
Formula: C₁₉H₂₃NO

SMILES:

[O-]C1C[NH+](CCCC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H22NO/c1-20-14-8-13-19(18(21)15-20,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3/q-1/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4495 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.23179	SlogP: 2.0803	Reactive groups: 0

Topological Properties
Globularity: 0.301103	Sterimol/B1: 2.93127	Sterimol/B2: 4.1016	Sterimol/B3: 5.04376
Sterimol/B4: 6.74275	Sterimol/L: 13.4612

Surface and Volume Properties
Accessible surface: 509.093	Positive charged surface: 345.043	Negative charged surface: 164.051	Volume: 302.875
Hydrophobic surface: 456.322	Hydrophilic surface: 52.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
Chiral centers: 1

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:

MMs02400045
NCID-ZINC04747926