MMsINC Database Search


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MMsINC code: MMs01060018

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(C)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-14(2)22-21(24)18-10-11-20-19(12-18)15(3)16(4)23(20)13-17-8-6-5-7-9-17/h5-12,14H,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0043 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.6111	SlogP: 4.71104	Reactive groups: 0

Topological Properties
Globularity: 0.0749619	Sterimol/B1: 2.26539	Sterimol/B2: 2.90366	Sterimol/B3: 4.59643
Sterimol/B4: 9.57377	Sterimol/L: 16.5697

Surface and Volume Properties
Accessible surface: 603.664	Positive charged surface: 365.903	Negative charged surface: 231.956	Volume: 339.875
Hydrophobic surface: 510.706	Hydrophilic surface: 92.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.