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MMsINC code: MMs02498350

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(C)c1cc2N=C3C4(C5[NH+](CCCC5(CC3)CC)CC4)c2cc1

InChI:

InChI=1/C20H26N2O/c1-3-19-8-4-11-22-12-10-20(18(19)22)15-6-5-14(23-2)13-16(15)21-17(20)7-9-19/h5-6,13,18H,3-4,7-12H2,1-2H3/p+1/t18-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5849 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.62623	SlogP: 2.6603	Reactive groups: 0

Topological Properties
Globularity: 0.121086	Sterimol/B1: 3.42675	Sterimol/B2: 4.11417	Sterimol/B3: 4.61891
Sterimol/B4: 5.88354	Sterimol/L: 15.7356

Surface and Volume Properties
Accessible surface: 525.375	Positive charged surface: 409.459	Negative charged surface: 115.916	Volume: 324
Hydrophobic surface: 460.87	Hydrophilic surface: 64.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02498349
NCID-ZINC05808303