MMsINC Database Search


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MMsINC code: MMs01390121

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H18N2O/c23-20(19-13-12-15-7-2-4-10-17(15)21-19)22-18-11-5-8-14-6-1-3-9-16(14)18/h1-4,6-7,9-10,12-13,18H,5,8,11H2,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7799 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.94123	SlogP: 4.13767	Reactive groups: 0

Topological Properties
Globularity: 0.0969889	Sterimol/B1: 2.75784	Sterimol/B2: 3.90498	Sterimol/B3: 4.66438
Sterimol/B4: 5.58477	Sterimol/L: 15.8797

Surface and Volume Properties
Accessible surface: 549.311	Positive charged surface: 320.241	Negative charged surface: 223.534	Volume: 301
Hydrophobic surface: 498.287	Hydrophilic surface: 51.024

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.