MMsINC Database Search


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MMsINC code: MMs01678602

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CN1c2c(CC1C)cccc2

InChI:

InChI=1/C21H25N3O/c1-17-15-18-7-5-6-10-20(18)24(17)16-21(25)23-13-11-22(12-14-23)19-8-3-2-4-9-19/h2-10,17H,11-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.966 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.76054	SlogP: 2.78637	Reactive groups: 0

Topological Properties
Globularity: 0.0666643	Sterimol/B1: 2.20941	Sterimol/B2: 3.20975	Sterimol/B3: 4.23518
Sterimol/B4: 7.45498	Sterimol/L: 17.4393

Surface and Volume Properties
Accessible surface: 608.68	Positive charged surface: 409.572	Negative charged surface: 199.108	Volume: 346
Hydrophobic surface: 550.961	Hydrophilic surface: 57.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.