MMsINC Database Search


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MMsINC code: MMs00081036

Type: Tautomer
Formula: C₁₈H₂₁N₃

SMILES:

N(/N1CCN(CC1)Cc1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C18H21N3/c1-3-7-17(8-4-1)15-19-21-13-11-20(12-14-21)16-18-9-5-2-6-10-18/h1-10,15H,11-14,16H2/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.979 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.07326	SlogP: 3.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0363392	Sterimol/B1: 2.95509	Sterimol/B2: 3.2048	Sterimol/B3: 3.89435
Sterimol/B4: 5.28186	Sterimol/L: 18.2299

Surface and Volume Properties
Accessible surface: 563.175	Positive charged surface: 380.731	Negative charged surface: 182.444	Volume: 298.625
Hydrophobic surface: 536.653	Hydrophilic surface: 26.522

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

MMs00081035
ASINEX-ZINC00135548