MMsINC Database Search


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

MMsINC code: MMs01359401

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(Nc1ccc(cc1C)C)C

InChI:

InChI=1/C21H22N2O/c1-14-8-11-20(15(2)12-14)22-16(3)21(24)23-19-10-9-17-6-4-5-7-18(17)13-19/h4-13,16,22H,1-3H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.342 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -6.01725	SlogP: 4.89574	Reactive groups: 0

Topological Properties
Globularity: 0.0454928	Sterimol/B1: 2.49932	Sterimol/B2: 4.4935	Sterimol/B3: 4.95239
Sterimol/B4: 5.02946	Sterimol/L: 18.9006

Surface and Volume Properties
Accessible surface: 609.695	Positive charged surface: 355.562	Negative charged surface: 243.553	Volume: 331.125
Hydrophobic surface: 552.177	Hydrophilic surface: 57.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.