MMsINC Database Search


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MMsINC code: MMs00828253

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(n1c2CCCCc2c2c1cccc2)C[NH+](CC)CC

InChI:

InChI=1/C18H24N2O/c1-3-19(4-2)13-18(21)20-16-11-7-5-9-14(16)15-10-6-8-12-17(15)20/h5,7,9,11H,3-4,6,8,10,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1537 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.57283	SlogP: 2.08494	Reactive groups: 0

Topological Properties
Globularity: 0.095955	Sterimol/B1: 1.969	Sterimol/B2: 5.54023	Sterimol/B3: 5.62315
Sterimol/B4: 6.10471	Sterimol/L: 13.4456

Surface and Volume Properties
Accessible surface: 552.258	Positive charged surface: 397.411	Negative charged surface: 149.304	Volume: 308
Hydrophobic surface: 475.743	Hydrophilic surface: 76.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00828252
CHEMBRIDGE-ZINC05023304