MMsINC Database Search


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MMsINC code: MMs00608408

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)-c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H18N2O/c1-15(22-20(23)19-9-5-6-14-21-19)16-10-12-18(13-11-16)17-7-3-2-4-8-17/h2-15H,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3886 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.94728	SlogP: 4.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0464149	Sterimol/B1: 2.30675	Sterimol/B2: 2.31143	Sterimol/B3: 4.6361
Sterimol/B4: 7.44159	Sterimol/L: 18.3

Surface and Volume Properties
Accessible surface: 589.602	Positive charged surface: 320.071	Negative charged surface: 256.895	Volume: 310.5
Hydrophobic surface: 517.789	Hydrophilic surface: 71.813

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.