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MMsINC code: MMs01142939

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H27N3O3/c1-17-7-8-21-20(13-17)26(23(28)16-29-21)15-22(27)24-19-9-11-25(12-10-19)14-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.575 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.54486	SlogP: 2.76762	Reactive groups: 0

Topological Properties
Globularity: 0.0541171	Sterimol/B1: 2.0869	Sterimol/B2: 3.54712	Sterimol/B3: 4.11981
Sterimol/B4: 8.62717	Sterimol/L: 18.7761

Surface and Volume Properties
Accessible surface: 687.377	Positive charged surface: 467.58	Negative charged surface: 219.797	Volume: 384.375
Hydrophobic surface: 595.953	Hydrophilic surface: 91.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01142940
COMGENEX-ZINC04507109