MMsINC Database Search


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MMsINC code: MMs02064542

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)c4cc(ccc4)C)cc(C1)c23

InChI:

InChI=1/C19H18N2O2/c1-12-4-2-5-14(8-12)19(23)20-16-9-13-6-3-7-21-17(22)11-15(10-16)18(13)21/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9707 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.4944	SlogP: 3.08256	Reactive groups: 0

Topological Properties
Globularity: 0.0247427	Sterimol/B1: 2.52989	Sterimol/B2: 3.03513	Sterimol/B3: 3.81104
Sterimol/B4: 6.28822	Sterimol/L: 16.8417

Surface and Volume Properties
Accessible surface: 555.902	Positive charged surface: 360.457	Negative charged surface: 195.445	Volume: 297.25
Hydrophobic surface: 469.749	Hydrophilic surface: 86.153

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.