MMsINC Database Search


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MMsINC code: MMs01192532

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(C)C)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O/c1-15(2)23-22(25)13-19(17-11-9-16(3)10-12-17)20-14-24(4)21-8-6-5-7-18(20)21/h5-12,14-15,19H,13H2,1-4H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7132 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.42911	SlogP: 4.89252	Reactive groups: 0

Topological Properties
Globularity: 0.203856	Sterimol/B1: 2.07808	Sterimol/B2: 4.11396	Sterimol/B3: 5.53833
Sterimol/B4: 10.4325	Sterimol/L: 15.6516

Surface and Volume Properties
Accessible surface: 649.997	Positive charged surface: 431.8	Negative charged surface: 213.447	Volume: 354.75
Hydrophobic surface: 572.377	Hydrophilic surface: 77.62

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

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Ions/Tautomers related molecules: no related molecules available.