MMsINC Database Search


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MMsINC code: MMs00560403

Type: Ionized
Formula: C₂₀H₃₂NO₂+

SMILES:

O(C(=O)CC)C1(CC(C[NH+](C)C1C)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/p+1/t15-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5957 kcal/mol

Physical Properties
Molecular Weight: 318.481 g/mol	logS: -4.47626	SlogP: 3.1158	Reactive groups: 1

Topological Properties
Globularity: 0.460906	Sterimol/B1: 2.22042	Sterimol/B2: 4.44945	Sterimol/B3: 5.58253
Sterimol/B4: 9.28137	Sterimol/L: 13.5613

Surface and Volume Properties
Accessible surface: 576.039	Positive charged surface: 410.82	Negative charged surface: 165.218	Volume: 353.25
Hydrophobic surface: 458.021	Hydrophilic surface: 118.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs00560402
CHEMBLOCK-ZINC04594138