MMsINC Database Search


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MMsINC code: MMs00378992

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCNc1nc2cc(C)c(cc2cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O/c1-14-5-7-18(8-6-14)22(26)24-10-9-23-21-17(4)12-19-11-15(2)16(3)13-20(19)25-21/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2411 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.60384	SlogP: 4.31038	Reactive groups: 0

Topological Properties
Globularity: 0.00667791	Sterimol/B1: 2.5121	Sterimol/B2: 2.5144	Sterimol/B3: 3.24795
Sterimol/B4: 8.2956	Sterimol/L: 20.465

Surface and Volume Properties
Accessible surface: 672.749	Positive charged surface: 421.627	Negative charged surface: 245.811	Volume: 362
Hydrophobic surface: 600.283	Hydrophilic surface: 72.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.