MMsINC Database Search


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MMsINC code: MMs01736682

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C22H23N3O/c26-22(15-24-11-9-16-5-1-2-6-17(16)13-24)25-12-10-21-19(14-25)18-7-3-4-8-20(18)23-21/h1-8,23H,9-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4411 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -3.90137	SlogP: 3.64364	Reactive groups: 0

Topological Properties
Globularity: 0.0556114	Sterimol/B1: 3.08603	Sterimol/B2: 3.2072	Sterimol/B3: 4.13983
Sterimol/B4: 6.67008	Sterimol/L: 18.2987

Surface and Volume Properties
Accessible surface: 626.125	Positive charged surface: 417.818	Negative charged surface: 202.087	Volume: 345.375
Hydrophobic surface: 561.444	Hydrophilic surface: 64.681

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

MMs01736683
IBS-ZINC00484956