MMsINC Database Search


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MMsINC code: MMs00852792

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCc1ccc(cc1)CC)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H22N2O/c1-3-15-8-10-16(11-9-15)13-21-20(23)12-17-14-22(2)19-7-5-4-6-18(17)19/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8418 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.53343	SlogP: 4.22514	Reactive groups: 0

Topological Properties
Globularity: 0.0260476	Sterimol/B1: 2.69732	Sterimol/B2: 3.75235	Sterimol/B3: 4.85331
Sterimol/B4: 5.16722	Sterimol/L: 19.0842

Surface and Volume Properties
Accessible surface: 610.364	Positive charged surface: 406.138	Negative charged surface: 201.12	Volume: 322.75
Hydrophobic surface: 528.762	Hydrophilic surface: 81.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.