MMsINC Database Search


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MMsINC code: MMs00875783

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)CC(O)CN1CC[NH+](CC1)C

InChI:

InChI=1/C15H24N2O2/c1-16-7-9-17(10-8-16)11-15(18)13-19-12-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3063 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -1.21877	SlogP: -0.3392	Reactive groups: 0

Topological Properties
Globularity: 0.0367197	Sterimol/B1: 3.04009	Sterimol/B2: 3.13459	Sterimol/B3: 3.45409
Sterimol/B4: 4.9277	Sterimol/L: 18.1744

Surface and Volume Properties
Accessible surface: 552.97	Positive charged surface: 436.675	Negative charged surface: 116.296	Volume: 284.25
Hydrophobic surface: 466.159	Hydrophilic surface: 86.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00875782
CHEMDIV-ZINC02451062