MMsINC Database Search


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MMsINC code: MMs01203270

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CC(C)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H29N3O/c1-15(2)14-19-20(21(25)23-12-6-5-7-13-23)17(4)24(22-19)18-10-8-16(3)9-11-18/h8-11,15H,5-7,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6734 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -4.66599	SlogP: 4.31371	Reactive groups: 0

Topological Properties
Globularity: 0.128068	Sterimol/B1: 3.81804	Sterimol/B2: 4.4654	Sterimol/B3: 4.61042
Sterimol/B4: 6.86645	Sterimol/L: 16.4361

Surface and Volume Properties
Accessible surface: 618.779	Positive charged surface: 420.718	Negative charged surface: 198.061	Volume: 358.625
Hydrophobic surface: 555.506	Hydrophilic surface: 63.273

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.