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MMsINC code: MMs02039440

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+]1(CC(CCC1)c1[nH]c2c(n1)cccc2)Cc1ccccc1C

InChI:

InChI=1/C20H23N3/c1-15-7-2-3-8-16(15)13-23-12-6-9-17(14-23)20-21-18-10-4-5-11-19(18)22-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,21,22)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7885 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.21369	SlogP: 3.10022	Reactive groups: 0

Topological Properties
Globularity: 0.0857001	Sterimol/B1: 2.13974	Sterimol/B2: 2.71698	Sterimol/B3: 5.08421
Sterimol/B4: 7.41529	Sterimol/L: 18.2873

Surface and Volume Properties
Accessible surface: 582.08	Positive charged surface: 387.291	Negative charged surface: 194.79	Volume: 324.5
Hydrophobic surface: 532.049	Hydrophilic surface: 50.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02039438
IFLAB-ZINC04315326