MMsINC Database Search


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MMsINC code: MMs02636118

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)C1CC1c1ccccc1

InChI:

InChI=1/C16H16N2O/c19-16(18-11-12-5-4-8-17-10-12)15-9-14(15)13-6-2-1-3-7-13/h1-8,10,14-15H,9,11H2,(H,18,19)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1628 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.08389	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.100293	Sterimol/B1: 2.43747	Sterimol/B2: 3.32296	Sterimol/B3: 4.02078
Sterimol/B4: 6.89403	Sterimol/L: 15.3575

Surface and Volume Properties
Accessible surface: 507.329	Positive charged surface: 338.979	Negative charged surface: 168.35	Volume: 257.25
Hydrophobic surface: 439.354	Hydrophilic surface: 67.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.