MMsINC Database Search


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MMsINC code: MMs01071992

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCc1ccc(cc1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.196 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.59806	SlogP: 4.06563	Reactive groups: 0

Topological Properties
Globularity: 0.0244266	Sterimol/B1: 3.39853	Sterimol/B2: 3.61684	Sterimol/B3: 3.61852
Sterimol/B4: 5.51982	Sterimol/L: 20.4385

Surface and Volume Properties
Accessible surface: 609.166	Positive charged surface: 365.078	Negative charged surface: 238.001	Volume: 323.875
Hydrophobic surface: 538.99	Hydrophilic surface: 70.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.