MMsINC Database Search


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MMsINC code: MMs01908727

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

Oc1ccc(cc1)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H18N4O/c21-15-6-4-14(5-7-15)13-18-20-11-9-19(10-12-20)16-3-1-2-8-17-16/h1-8,13,21H,9-12H2/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.063 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -1.82039	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0449795	Sterimol/B1: 2.54212	Sterimol/B2: 3.6496	Sterimol/B3: 4.59318
Sterimol/B4: 4.69891	Sterimol/L: 18.0791

Surface and Volume Properties
Accessible surface: 548.665	Positive charged surface: 392.504	Negative charged surface: 156.161	Volume: 280
Hydrophobic surface: 453.029	Hydrophilic surface: 95.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.