MMsINC Database Search


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MMsINC code: MMs01382597

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncccc2C#N)cc1

InChI:

InChI=1/C17H18N4O/c1-22-16-6-4-15(5-7-16)20-9-11-21(12-10-20)17-14(13-18)3-2-8-19-17/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.751 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.63731	SlogP: 2.28848	Reactive groups: 0

Topological Properties
Globularity: 0.0585592	Sterimol/B1: 3.38094	Sterimol/B2: 3.53639	Sterimol/B3: 4.47211
Sterimol/B4: 4.94987	Sterimol/L: 18.0038

Surface and Volume Properties
Accessible surface: 543.319	Positive charged surface: 388.871	Negative charged surface: 154.448	Volume: 292.75
Hydrophobic surface: 439.629	Hydrophilic surface: 103.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.