MMsINC Database Search


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MMsINC code: MMs02817523

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(C)c1ccc(NC(C)c2ccncc2)cc1

InChI:

InChI=1/C14H16N2O/c1-11(12-7-9-15-10-8-12)16-13-3-5-14(17-2)6-4-13/h3-11,16H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4336 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.06869	SlogP: 3.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0716439	Sterimol/B1: 2.06304	Sterimol/B2: 2.8168	Sterimol/B3: 5.15979
Sterimol/B4: 5.16622	Sterimol/L: 15.2784

Surface and Volume Properties
Accessible surface: 470.169	Positive charged surface: 337.039	Negative charged surface: 133.13	Volume: 240.625
Hydrophobic surface: 417.52	Hydrophilic surface: 52.649

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

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.