MMsINC Database Search


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MMsINC code: MMs03468853

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

Oc1cc2c(cc1O)CC[NH2+]C2CCCCC

InChI:

InChI=1/C14H21NO2/c1-2-3-4-5-12-11-9-14(17)13(16)8-10(11)6-7-15-12/h8-9,12,15-17H,2-7H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5784 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.6356	SlogP: 1.93417	Reactive groups: 0

Topological Properties
Globularity: 0.0492439	Sterimol/B1: 2.57384	Sterimol/B2: 3.56906	Sterimol/B3: 4.19493
Sterimol/B4: 6.20121	Sterimol/L: 15.4745

Surface and Volume Properties
Accessible surface: 491.573	Positive charged surface: 377.819	Negative charged surface: 113.754	Volume: 250.25
Hydrophobic surface: 350.802	Hydrophilic surface: 140.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03468852
PUBCHEM-ZINC05973327