MMsINC Database Search


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MMsINC code: MMs02655488

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(C)C)CC(Cc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O/c1-16(2)23-22(25)14-18(13-17-9-5-4-6-10-17)20-15-24(3)21-12-8-7-11-19(20)21/h4-12,15-16,18H,13-14H2,1-3H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5694 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.33011	SlogP: 4.77847	Reactive groups: 0

Topological Properties
Globularity: 0.236115	Sterimol/B1: 4.1085	Sterimol/B2: 5.40932	Sterimol/B3: 5.60608
Sterimol/B4: 5.92265	Sterimol/L: 15.4679

Surface and Volume Properties
Accessible surface: 623.606	Positive charged surface: 432.046	Negative charged surface: 191.286	Volume: 356.625
Hydrophobic surface: 554.359	Hydrophilic surface: 69.247

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.