MMsINC Database Search


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MMsINC code: MMs00592763

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(NC1CCCCC1)N1c2c(ccc(c2)C)C(CC1(C)C)C

InChI:

InChI=1/C20H30N2O/c1-14-10-11-17-15(2)13-20(3,4)22(18(17)12-14)19(23)21-16-8-6-5-7-9-16/h10-12,15-16H,5-9,13H2,1-4H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.173 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.82254	SlogP: 5.12952	Reactive groups: 0

Topological Properties
Globularity: 0.106675	Sterimol/B1: 2.32164	Sterimol/B2: 3.59886	Sterimol/B3: 4.48152
Sterimol/B4: 9.50739	Sterimol/L: 14.7624

Surface and Volume Properties
Accessible surface: 561.868	Positive charged surface: 400.096	Negative charged surface: 161.773	Volume: 336
Hydrophobic surface: 491.326	Hydrophilic surface: 70.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.