MMsINC Database Search


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MMsINC code: MMs00069198

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1c2nc(cc(Nc3ccc(OC)cc3)c2ccc1)C

InChI:

InChI=1/C18H18N2O2/c1-12-11-16(20-13-7-9-14(21-2)10-8-13)15-5-4-6-17(22-3)18(15)19-12/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.432 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.00789	SlogP: 4.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0251867	Sterimol/B1: 2.06599	Sterimol/B2: 2.54288	Sterimol/B3: 3.64347
Sterimol/B4: 8.37816	Sterimol/L: 17.9478

Surface and Volume Properties
Accessible surface: 549.861	Positive charged surface: 386.57	Negative charged surface: 157.702	Volume: 292
Hydrophobic surface: 504.786	Hydrophilic surface: 45.075

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.