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MMsINC code: MMs02359872

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(NCC1C(C1c1ccccc1)c1ccccc1)CC[NH2+]C

InChI:

InChI=1/C20H24N2O/c1-21-13-12-18(23)22-14-17-19(15-8-4-2-5-9-15)20(17)16-10-6-3-7-11-16/h2-11,17,19-21H,12-14H2,1H3,(H,22,23)/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1657 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.02061	SlogP: 1.8833	Reactive groups: 0

Topological Properties
Globularity: 0.094022	Sterimol/B1: 3.51132	Sterimol/B2: 4.00659	Sterimol/B3: 6.34409
Sterimol/B4: 7.7628	Sterimol/L: 15.6566

Surface and Volume Properties
Accessible surface: 638.021	Positive charged surface: 439.58	Negative charged surface: 198.441	Volume: 338.875
Hydrophobic surface: 528.287	Hydrophilic surface: 109.734

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

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:

MMs02359871
NCID-ZINC01742751