MMsINC Database Search


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MMsINC code: MMs00609698

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC(C)C)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C21H24N2O2/c1-12(2)8-19(24)22-17-11-16(7-6-14(17)4)21-23-18-10-13(3)9-15(5)20(18)25-21/h6-7,9-12H,8H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4707 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.93707	SlogP: 5.40466	Reactive groups: 0

Topological Properties
Globularity: 0.0160617	Sterimol/B1: 2.39512	Sterimol/B2: 2.79464	Sterimol/B3: 3.07737
Sterimol/B4: 9.65151	Sterimol/L: 16.5197

Surface and Volume Properties
Accessible surface: 644.674	Positive charged surface: 418.227	Negative charged surface: 226.447	Volume: 344.625
Hydrophobic surface: 541.473	Hydrophilic surface: 103.201

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.