MMsINC Database Search


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MMsINC code: MMs02797955

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)Nc1ccccc1

InChI:

InChI=1/C18H21N3O/c22-18(21-16-9-5-2-6-10-16)14-11-12-17(19-13-14)20-15-7-3-1-4-8-15/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4485 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.67559	SlogP: 3.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0378948	Sterimol/B1: 2.42982	Sterimol/B2: 3.29742	Sterimol/B3: 3.76814
Sterimol/B4: 7.31892	Sterimol/L: 17.8481

Surface and Volume Properties
Accessible surface: 568.013	Positive charged surface: 388.112	Negative charged surface: 179.901	Volume: 300.5
Hydrophobic surface: 501.134	Hydrophilic surface: 66.879

Pharmacophoric Properties
Hydrogen bond donors: 2	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.