MMsINC Database Search


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MMsINC code: MMs01995026

Type: Ionized
Formula: C₁₆H₂₇N₂O₃+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CCO)c1cc(ccc1)C

InChI:

InChI=1/C16H26N2O3/c1-14-3-2-4-16(11-14)21-13-15(20)12-18-7-5-17(6-8-18)9-10-19/h2-4,11,15,19-20H,5-10,12-13H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7008 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -1.42433	SlogP: -1.07248	Reactive groups: 0

Topological Properties
Globularity: 0.0351457	Sterimol/B1: 2.16368	Sterimol/B2: 3.47924	Sterimol/B3: 4.03578
Sterimol/B4: 5.93076	Sterimol/L: 19.3054

Surface and Volume Properties
Accessible surface: 592.944	Positive charged surface: 461.958	Negative charged surface: 130.986	Volume: 308.625
Hydrophobic surface: 488.219	Hydrophilic surface: 104.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01995025
IFLAB-ZINC02696110