MMsINC Database Search


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MMsINC code: MMs01204420

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CCC)-c1cc(ccc1)C)CCC

InChI:

InChI=1/C22H31N3O/c1-4-10-19-21(22(26)24-14-7-6-8-15-24)20(11-5-2)25(23-19)18-13-9-12-17(3)16-18/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.251 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -4.86776	SlogP: 4.71176	Reactive groups: 0

Topological Properties
Globularity: 0.146304	Sterimol/B1: 2.33436	Sterimol/B2: 4.16083	Sterimol/B3: 4.41391
Sterimol/B4: 10.3186	Sterimol/L: 15.2816

Surface and Volume Properties
Accessible surface: 648.998	Positive charged surface: 454.353	Negative charged surface: 194.645	Volume: 377.625
Hydrophobic surface: 570.23	Hydrophilic surface: 78.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.