MMsINC Database Search


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MMsINC code: MMs01120735

Type: Ionized
Formula: C₁₅H₂₂N₃O+

SMILES:

O=C1N(CCC)C(=Nc2c1cccc2)C([NH2+]CC)C

InChI:

InChI=1/C15H21N3O/c1-4-10-18-14(11(3)16-5-2)17-13-9-7-6-8-12(13)15(18)19/h6-9,11,16H,4-5,10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4788 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -3.01141	SlogP: 1.5542	Reactive groups: 0

Topological Properties
Globularity: 0.138107	Sterimol/B1: 2.20849	Sterimol/B2: 2.87566	Sterimol/B3: 4.78928
Sterimol/B4: 9.49551	Sterimol/L: 13.744

Surface and Volume Properties
Accessible surface: 522.147	Positive charged surface: 361.716	Negative charged surface: 160.43	Volume: 277.375
Hydrophobic surface: 404.895	Hydrophilic surface: 117.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01120734
COMGENEX-ZINC00250501