MMsINC Database Search


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MMsINC code: MMs01776360

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

o1cccc1C(Cc1ccccc1)CCNCc1ccccc1

InChI:

InChI=1/C21H23NO/c1-3-8-18(9-4-1)16-20(21-12-7-15-23-21)13-14-22-17-19-10-5-2-6-11-19/h1-12,15,20,22H,13-14,16-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0953 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -4.61202	SlogP: 5.05217	Reactive groups: 0

Topological Properties
Globularity: 0.0504367	Sterimol/B1: 3.33225	Sterimol/B2: 3.50636	Sterimol/B3: 3.93257
Sterimol/B4: 6.49098	Sterimol/L: 18.6543

Surface and Volume Properties
Accessible surface: 609.305	Positive charged surface: 372.811	Negative charged surface: 236.494	Volume: 330.5
Hydrophobic surface: 583.662	Hydrophilic surface: 25.643

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01776361
IBS-ZINC01812311