MMsINC Database Search


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MMsINC code: MMs01665608

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CNCCCn1c2c(cccc2)cc1

InChI:

InChI=1/C21H25N3O/c1-16-12-17(2)14-19(13-16)23-21(25)15-22-9-5-10-24-11-8-18-6-3-4-7-20(18)24/h3-4,6-8,11-14,22H,5,9-10,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7077 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.48177	SlogP: 4.14294	Reactive groups: 0

Topological Properties
Globularity: 0.0627953	Sterimol/B1: 2.45401	Sterimol/B2: 3.79704	Sterimol/B3: 5.05523
Sterimol/B4: 6.43643	Sterimol/L: 20.0702

Surface and Volume Properties
Accessible surface: 672.676	Positive charged surface: 434.077	Negative charged surface: 232.563	Volume: 353.875
Hydrophobic surface: 595.116	Hydrophilic surface: 77.56

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.