MMsINC Database Search


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

MMsINC code: MMs02891343

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(Nc1c(cccc1CC)CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO/c1-3-15-10-7-11-16(4-2)20(15)22-21(23)19-14-8-12-17-9-5-6-13-18(17)19/h5-14H,3-4H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.251 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -6.58413	SlogP: 5.21684	Reactive groups: 0

Topological Properties
Globularity: 0.150506	Sterimol/B1: 2.44858	Sterimol/B2: 4.05764	Sterimol/B3: 4.10128
Sterimol/B4: 8.98332	Sterimol/L: 14.7761

Surface and Volume Properties
Accessible surface: 561.594	Positive charged surface: 321.496	Negative charged surface: 229.801	Volume: 318.5
Hydrophobic surface: 505.492	Hydrophilic surface: 56.102

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

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: no related molecules available.