MMsINC Database Search


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MMsINC code: MMs00837849

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C

InChI:

InChI=1/C17H26N2O2/c1-16(2)10-13(11-17(3,4)19-16)18-15(20)12-7-6-8-14(9-12)21-5/h6-9,13,19H,10-11H2,1-5H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8873 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.18516	SlogP: 1.708	Reactive groups: 0

Topological Properties
Globularity: 0.066599	Sterimol/B1: 2.14517	Sterimol/B2: 3.42702	Sterimol/B3: 5.3113
Sterimol/B4: 6.12575	Sterimol/L: 16.2045

Surface and Volume Properties
Accessible surface: 567.089	Positive charged surface: 408.8	Negative charged surface: 158.289	Volume: 311.875
Hydrophobic surface: 445.586	Hydrophilic surface: 121.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00837848
CHEMDIV-ZINC00195331