MMsINC Database Search


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MMsINC code: MMs01103825

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H29N3O2/c1-4-5-22(27)26-14-12-25(13-15-26)21-10-8-20(9-11-21)24-23(28)19-7-6-17(2)18(3)16-19/h6-11,16H,4-5,12-15H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.575 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.16989	SlogP: 4.00444	Reactive groups: 0

Topological Properties
Globularity: 0.0285343	Sterimol/B1: 2.12505	Sterimol/B2: 3.09592	Sterimol/B3: 5.27513
Sterimol/B4: 5.32412	Sterimol/L: 23.0211

Surface and Volume Properties
Accessible surface: 701.425	Positive charged surface: 478.318	Negative charged surface: 223.107	Volume: 386.125
Hydrophobic surface: 597.379	Hydrophilic surface: 104.046

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.