MMsINC Database Search


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MMsINC code: MMs00754474

Type: Ionized
Formula: C₁₈H₃₁N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C18H30N2O2/c1-14(2)17-6-5-15(3)11-18(17)22-13-16(21)12-20-9-7-19(4)8-10-20/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3863 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -2.81778	SlogP: 0.68842	Reactive groups: 0

Topological Properties
Globularity: 0.0423186	Sterimol/B1: 2.11441	Sterimol/B2: 3.23104	Sterimol/B3: 4.02455
Sterimol/B4: 8.92218	Sterimol/L: 17.7399

Surface and Volume Properties
Accessible surface: 627.625	Positive charged surface: 504.05	Negative charged surface: 123.575	Volume: 337.875
Hydrophobic surface: 510.737	Hydrophilic surface: 116.888

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:

MMs00754473
CHEMBRIDGE-ZINC03683854