MMsINC Database Search


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MMsINC code: MMs03032567

Type: Neutral
Formula: C₂₀H₃₂NO₃+

SMILES:

O1c2c(CCC1(CC[N+](C)(C)C)C)c(C)c(OC(=O)C)c(C)c2C

InChI:

InChI=1/C20H32NO3/c1-13-14(2)19-17(15(3)18(13)23-16(4)22)9-10-20(5,24-19)11-12-21(6,7)8/h9-12H2,1-8H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.086 kcal/mol

Physical Properties
Molecular Weight: 334.48 g/mol	logS: -2.95232	SlogP: 3.71713	Reactive groups: 0

Topological Properties
Globularity: 0.060366	Sterimol/B1: 2.25709	Sterimol/B2: 3.49342	Sterimol/B3: 3.69609
Sterimol/B4: 7.27579	Sterimol/L: 17.16

Surface and Volume Properties
Accessible surface: 603.637	Positive charged surface: 459.828	Negative charged surface: 143.809	Volume: 353.875
Hydrophobic surface: 504.929	Hydrophilic surface: 98.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.