MMsINC Database Search


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MMsINC code: MMs01404313

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O/c26-22(12-6-7-18-17-23-21-11-5-4-10-20(18)21)25-15-13-24(14-16-25)19-8-2-1-3-9-19/h1-5,8-11,17,23H,6-7,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.194 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -3.73067	SlogP: 3.83937	Reactive groups: 0

Topological Properties
Globularity: 0.0557555	Sterimol/B1: 3.24046	Sterimol/B2: 3.68633	Sterimol/B3: 4.87265
Sterimol/B4: 5.94916	Sterimol/L: 19.814

Surface and Volume Properties
Accessible surface: 645.095	Positive charged surface: 424.308	Negative charged surface: 216.245	Volume: 356.5
Hydrophobic surface: 556.603	Hydrophilic surface: 88.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.