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MMsINC code: MMs02839617

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(C)c1cc2n(c3c(c2cc1)cccc3)CC1CCC[NH+](C1)C

InChI:

InChI=1/C20H24N2O/c1-21-11-5-6-15(13-21)14-22-19-8-4-3-7-17(19)18-10-9-16(23-2)12-20(18)22/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0647 kcal/mol

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

Topological Properties
Globularity: 0.158951	Sterimol/B1: 2.12133	Sterimol/B2: 6.075	Sterimol/B3: 6.15378
Sterimol/B4: 7.00648	Sterimol/L: 13.4645

Surface and Volume Properties
Accessible surface: 574.254	Positive charged surface: 431.57	Negative charged surface: 133.511	Volume: 330.5
Hydrophobic surface: 524.823	Hydrophilic surface: 49.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02839616
PUBCHEM-ZINC01996718