MMsINC Database Search


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MMsINC code: MMs01060019

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8371 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.48566	SlogP: 4.71264	Reactive groups: 0

Topological Properties
Globularity: 0.0506985	Sterimol/B1: 3.40599	Sterimol/B2: 3.97215	Sterimol/B3: 5.0053
Sterimol/B4: 6.87295	Sterimol/L: 17.5177

Surface and Volume Properties
Accessible surface: 610.885	Positive charged surface: 376.878	Negative charged surface: 227.75	Volume: 339.625
Hydrophobic surface: 531.197	Hydrophilic surface: 79.688

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.