MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00294127

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C1CC(NC(C1CCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO/c1-2-9-17-19(22)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21H,2,9,14H2,1H3/t17-,18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0557 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.36952	SlogP: 4.6387	Reactive groups: 0

Topological Properties
Globularity: 0.137521	Sterimol/B1: 2.68224	Sterimol/B2: 3.50757	Sterimol/B3: 4.07517
Sterimol/B4: 9.91338	Sterimol/L: 13.4363

Surface and Volume Properties
Accessible surface: 541.833	Positive charged surface: 327.675	Negative charged surface: 214.159	Volume: 308.5
Hydrophobic surface: 484.185	Hydrophilic surface: 57.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.