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MMsINC code: MMs02359868

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/t17-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1312 kcal/mol

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

Topological Properties
Globularity: 0.125534	Sterimol/B1: 3.60641	Sterimol/B2: 5.19029	Sterimol/B3: 5.26799
Sterimol/B4: 6.69577	Sterimol/L: 16.0234

Surface and Volume Properties
Accessible surface: 612.577	Positive charged surface: 434.668	Negative charged surface: 177.909	Volume: 336.875
Hydrophobic surface: 505.079	Hydrophilic surface: 107.498

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:

MMs02359867
NCID-ZINC01742744