MMsINC Database Search


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MMsINC code: MMs02020775

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H18N2O/c1-12-4-3-5-15(8-12)18(21)19-11-14-6-7-17-16(10-14)9-13(2)20-17/h3-10,20H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4073 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.37612	SlogP: 3.98114	Reactive groups: 0

Topological Properties
Globularity: 0.0549072	Sterimol/B1: 3.26816	Sterimol/B2: 4.11687	Sterimol/B3: 4.50371
Sterimol/B4: 4.57243	Sterimol/L: 18.184

Surface and Volume Properties
Accessible surface: 558.649	Positive charged surface: 328.517	Negative charged surface: 224.64	Volume: 284.375
Hydrophobic surface: 483.45	Hydrophilic surface: 75.199

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