MMsINC Database Search


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MMsINC code: MMs02706656

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(CC)c1ccc(NCc2ccncc2)cc1

InChI:

InChI=1/C14H16N2O/c1-2-17-14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8164 kcal/mol

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

Topological Properties
Globularity: 0.0498843	Sterimol/B1: 2.6428	Sterimol/B2: 3.62083	Sterimol/B3: 3.62456
Sterimol/B4: 4.63799	Sterimol/L: 16.4644

Surface and Volume Properties
Accessible surface: 488.322	Positive charged surface: 345.326	Negative charged surface: 142.996	Volume: 240.375
Hydrophobic surface: 423.001	Hydrophilic surface: 65.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.