MMsINC Database Search


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MMsINC code: MMs02303406

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O(CC[NH+]1CCCCC1)c1nn(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C21H25N3O/c1-3-9-18(10-4-1)17-24-20-12-6-5-11-19(20)21(22-24)25-16-15-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1703 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.3188	SlogP: 2.7986	Reactive groups: 0

Topological Properties
Globularity: 0.0752668	Sterimol/B1: 2.77316	Sterimol/B2: 3.04868	Sterimol/B3: 5.01494
Sterimol/B4: 8.42633	Sterimol/L: 17.1446

Surface and Volume Properties
Accessible surface: 635.397	Positive charged surface: 447.398	Negative charged surface: 182.396	Volume: 354.75
Hydrophobic surface: 593.352	Hydrophilic surface: 42.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02303405
NCID-ZINC01667227