MMsINC Database Search


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MMsINC code: MMs00886220

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCc1nc2c(n1CCCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H25N3O/c1-3-4-14-24-19-11-6-5-10-18(19)23-20(24)12-13-22-21(25)17-9-7-8-16(2)15-17/h5-11,15H,3-4,12-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4838 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.02403	SlogP: 4.38369	Reactive groups: 0

Topological Properties
Globularity: 0.0699897	Sterimol/B1: 2.46928	Sterimol/B2: 3.4859	Sterimol/B3: 4.63915
Sterimol/B4: 9.45705	Sterimol/L: 18.7327

Surface and Volume Properties
Accessible surface: 648.571	Positive charged surface: 409.294	Negative charged surface: 239.277	Volume: 351.375
Hydrophobic surface: 558.845	Hydrophilic surface: 89.726

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.