MMsINC Database Search


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MMsINC code: MMs02839613

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(C)c1cc2n(c3c(c2cc1)cccc3)CC1CC[NH+](CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1605 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.96806	SlogP: 2.9942	Reactive groups: 0

Topological Properties
Globularity: 0.135341	Sterimol/B1: 2.25871	Sterimol/B2: 5.35302	Sterimol/B3: 5.88602
Sterimol/B4: 8.00159	Sterimol/L: 13.6957

Surface and Volume Properties
Accessible surface: 571.621	Positive charged surface: 433.399	Negative charged surface: 129.928	Volume: 328.875
Hydrophobic surface: 517.502	Hydrophilic surface: 54.119

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:

MMs02839612
PUBCHEM-ZINC01996713