MMsINC Database Search


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MMsINC code: MMs02446455

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(NCC)c1c2c(nc3c1cccc3)c1c(cccc1)c(C)c2C

InChI:

InChI=1/C22H20N2O/c1-4-23-22(25)20-17-11-7-8-12-18(17)24-21-16-10-6-5-9-15(16)13(2)14(3)19(20)21/h5-12H,4H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.703 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -7.11916	SlogP: 4.90774	Reactive groups: 0

Topological Properties
Globularity: 0.0546093	Sterimol/B1: 2.19319	Sterimol/B2: 2.84834	Sterimol/B3: 4.91209
Sterimol/B4: 9.44004	Sterimol/L: 14.7198

Surface and Volume Properties
Accessible surface: 565.6	Positive charged surface: 319.601	Negative charged surface: 225.828	Volume: 327.375
Hydrophobic surface: 490.814	Hydrophilic surface: 74.786

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.