MMsINC Database Search


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MMsINC code: MMs00289982

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

OC1CCC[NH+](C1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C20H24N2O/c1-2-22-19-8-4-3-7-17(19)18-12-15(9-10-20(18)22)13-21-11-5-6-16(23)14-21/h3-4,7-10,12,16,23H,2,5-6,11,13-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2797 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.93958	SlogP: 2.8868	Reactive groups: 0

Topological Properties
Globularity: 0.0860898	Sterimol/B1: 2.39447	Sterimol/B2: 2.816	Sterimol/B3: 5.25177
Sterimol/B4: 8.31371	Sterimol/L: 16.4805

Surface and Volume Properties
Accessible surface: 587.136	Positive charged surface: 402.638	Negative charged surface: 172.779	Volume: 327.25
Hydrophobic surface: 499.351	Hydrophilic surface: 87.785

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

MMs00289981
ASINEX-ZINC03684198