MMsINC Database Search


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MMsINC code: MMs00727964

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccc(cc1)C(C)C)C1CCCCC1

InChI:

InChI=1/C21H30N2O2/c1-15(2)17-10-8-16(9-11-17)13-22-21(25)18-12-20(24)23(14-18)19-6-4-3-5-7-19/h8-11,15,18-19H,3-7,12-14H2,1-2H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3752 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.36033	SlogP: 3.8738	Reactive groups: 0

Topological Properties
Globularity: 0.0406421	Sterimol/B1: 2.99496	Sterimol/B2: 3.85422	Sterimol/B3: 4.31683
Sterimol/B4: 4.7018	Sterimol/L: 20.904

Surface and Volume Properties
Accessible surface: 654.393	Positive charged surface: 471.118	Negative charged surface: 183.276	Volume: 358.25
Hydrophobic surface: 541.776	Hydrophilic surface: 112.617

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