MMsINC Database Search


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MMsINC code: MMs02650414

Type: Ionized
Formula: C₂₂H₃₀N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C22H29N3/c1-2-6-19(7-3-1)20-9-11-22(12-10-20)25-16-14-24(15-17-25)18-21-8-4-5-13-23-21/h1-8,13,20,22H,9-12,14-18H2/p+1/t20-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6135 kcal/mol

Physical Properties
Molecular Weight: 336.503 g/mol	logS: -3.14675	SlogP: 2.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0555743	Sterimol/B1: 3.72015	Sterimol/B2: 3.85198	Sterimol/B3: 4.02466
Sterimol/B4: 5.22641	Sterimol/L: 19.8883

Surface and Volume Properties
Accessible surface: 646.123	Positive charged surface: 488.596	Negative charged surface: 157.528	Volume: 365.875
Hydrophobic surface: 610.469	Hydrophilic surface: 35.654

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

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:

MMs02650413
PUBCHEM-ZINC00285050