MMsINC Database Search


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MMsINC code: MMs01060028

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C21H24N2O2/c1-15-16(2)23(14-17-7-5-4-6-8-17)20-10-9-18(13-19(15)20)21(24)22-11-12-25-3/h4-10,13H,11-12,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2239 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.09932	SlogP: 3.94904	Reactive groups: 0

Topological Properties
Globularity: 0.0517404	Sterimol/B1: 2.2843	Sterimol/B2: 2.70214	Sterimol/B3: 4.63662
Sterimol/B4: 9.67386	Sterimol/L: 16.8467

Surface and Volume Properties
Accessible surface: 632.617	Positive charged surface: 423.483	Negative charged surface: 203.328	Volume: 348.625
Hydrophobic surface: 568.846	Hydrophilic surface: 63.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.