MMsINC Database Search


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MMsINC code: MMs01521818

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)Cc1ccccc1

InChI:

InChI=1/C16H18N4O/c21-15(13-14-5-2-1-3-6-14)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9566 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -2.86168	SlogP: 1.36787	Reactive groups: 0

Topological Properties
Globularity: 0.0756404	Sterimol/B1: 2.89946	Sterimol/B2: 3.11012	Sterimol/B3: 4.34294
Sterimol/B4: 4.82516	Sterimol/L: 17.4742

Surface and Volume Properties
Accessible surface: 533.873	Positive charged surface: 394.828	Negative charged surface: 139.045	Volume: 279.125
Hydrophobic surface: 474.832	Hydrophilic surface: 59.041

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.