MMsINC Database Search


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

MMsINC code: MMs00984307

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)CC)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-2-17-10-12-19(13-11-17)22-21(24)20(23-14-6-7-15-23)16-18-8-4-3-5-9-18/h3-15,20H,2,16H2,1H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6804 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.53705	SlogP: 4.56844	Reactive groups: 0

Topological Properties
Globularity: 0.0480067	Sterimol/B1: 2.9853	Sterimol/B2: 3.7592	Sterimol/B3: 4.11619
Sterimol/B4: 6.198	Sterimol/L: 18.5887

Surface and Volume Properties
Accessible surface: 606.177	Positive charged surface: 365.972	Negative charged surface: 240.205	Volume: 335.25
Hydrophobic surface: 541.009	Hydrophilic surface: 65.168

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.