MMsINC Database Search


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MMsINC code: MMs01212352

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)NCC(C)C)c(C)c(CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7886 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.71974	SlogP: 4.37641	Reactive groups: 0

Topological Properties
Globularity: 0.190854	Sterimol/B1: 3.76601	Sterimol/B2: 4.56445	Sterimol/B3: 4.68954
Sterimol/B4: 7.15713	Sterimol/L: 15.2273

Surface and Volume Properties
Accessible surface: 625.18	Positive charged surface: 438.929	Negative charged surface: 186.252	Volume: 366.875
Hydrophobic surface: 511.17	Hydrophilic surface: 114.01

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.