MMsINC Database Search


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MMsINC code: MMs01501182

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

o1ccc(C(=O)N\N=C\c2ccc(N3CCCCC3)cc2)c1C

InChI:

InChI=1/C18H21N3O2/c1-14-17(9-12-23-14)18(22)20-19-13-15-5-7-16(8-6-15)21-10-3-2-4-11-21/h5-9,12-13H,2-4,10-11H2,1H3,(H,20,22)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.826 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.13175	SlogP: 3.34222	Reactive groups: 0

Topological Properties
Globularity: 0.0137125	Sterimol/B1: 1.969	Sterimol/B2: 2.88194	Sterimol/B3: 3.26327
Sterimol/B4: 6.98699	Sterimol/L: 19.3544

Surface and Volume Properties
Accessible surface: 591.896	Positive charged surface: 376.222	Negative charged surface: 215.674	Volume: 312
Hydrophobic surface: 500.639	Hydrophilic surface: 91.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.