MMsINC Database Search


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MMsINC code: MMs00717148

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

OC1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4555 kcal/mol

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

Topological Properties
Globularity: 0.106221	Sterimol/B1: 2.2954	Sterimol/B2: 2.67446	Sterimol/B3: 5.41802
Sterimol/B4: 8.29019	Sterimol/L: 14.9411

Surface and Volume Properties
Accessible surface: 581.141	Positive charged surface: 398.918	Negative charged surface: 170.956	Volume: 327.625
Hydrophobic surface: 491.741	Hydrophilic surface: 89.4

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00717147
CHEMBRIDGE-ZINC02811235