MMsINC Database Search


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MMsINC code: MMs01713772

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(CC)CC)c1c(c2c(nc1C)cccc2)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-4-23(5-2)21(24)19-15(3)22-18-14-10-9-13-17(18)20(19)16-11-7-6-8-12-16/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1006 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.40775	SlogP: 4.69222	Reactive groups: 0

Topological Properties
Globularity: 0.199222	Sterimol/B1: 2.45989	Sterimol/B2: 3.14062	Sterimol/B3: 5.61569
Sterimol/B4: 9.08232	Sterimol/L: 14.2334

Surface and Volume Properties
Accessible surface: 548.801	Positive charged surface: 346.211	Negative charged surface: 197.961	Volume: 331.75
Hydrophobic surface: 476.838	Hydrophilic surface: 71.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.