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MMsINC code: MMs02225745

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N1CCc2c(cccc2)C1C1NCCc2c1cccc2)C

InChI:

InChI=1/C20H22N2O/c1-14(23)22-13-11-16-7-3-5-9-18(16)20(22)19-17-8-4-2-6-15(17)10-12-21-19/h2-9,19-21H,10-13H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.183 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.33496	SlogP: 3.21024	Reactive groups: 0

Topological Properties
Globularity: 0.247634	Sterimol/B1: 2.3849	Sterimol/B2: 3.4746	Sterimol/B3: 4.37521
Sterimol/B4: 8.1986	Sterimol/L: 14.1604

Surface and Volume Properties
Accessible surface: 509.642	Positive charged surface: 336.201	Negative charged surface: 173.442	Volume: 308.75
Hydrophobic surface: 482.475	Hydrophilic surface: 27.167

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02225746
NCID-ZINC01564054