MMsINC Database Search


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MMsINC code: MMs03102085

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1CC)C)c1ccccc1

InChI:

InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/p+1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.987 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.11861	SlogP: 2.0912	Reactive groups: 1

Topological Properties
Globularity: 0.25493	Sterimol/B1: 2.51194	Sterimol/B2: 2.96408	Sterimol/B3: 5.14627
Sterimol/B4: 8.29506	Sterimol/L: 11.6941

Surface and Volume Properties
Accessible surface: 533.715	Positive charged surface: 396.245	Negative charged surface: 137.47	Volume: 301.375
Hydrophobic surface: 434.801	Hydrophilic surface: 98.914

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

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:

MMs03102084
PUBCHEM-ZINC04215000