MMsINC Database Search


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MMsINC code: MMs02655569

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(C)C)CC(Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-15(2)23-21(24)13-17(12-16-8-4-3-5-9-16)19-14-22-20-11-7-6-10-18(19)20/h3-11,14-15,17,22H,12-13H2,1-2H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8825 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.4361	SlogP: 4.40887	Reactive groups: 0

Topological Properties
Globularity: 0.179974	Sterimol/B1: 2.65225	Sterimol/B2: 4.17657	Sterimol/B3: 6.07348
Sterimol/B4: 6.90265	Sterimol/L: 15.5708

Surface and Volume Properties
Accessible surface: 597.955	Positive charged surface: 396.445	Negative charged surface: 201.51	Volume: 337.5
Hydrophobic surface: 497.959	Hydrophilic surface: 99.996

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

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Ions/Tautomers related molecules: no related molecules available.