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MMsINC code: MMs01177256

Type: Tautomer
Formula: C₂₁H₂₉N₃O₃

SMILES:

O(C(=O)CC(=O)N(Cc1n(c2c(c1)cccc2)C)CCN1CCCC1)CC

InChI:

InChI=1/C21H29N3O3/c1-3-27-21(26)15-20(25)24(13-12-23-10-6-7-11-23)16-18-14-17-8-4-5-9-19(17)22(18)2/h4-5,8-9,14H,3,6-7,10-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2492 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -2.82942	SlogP: 3.1815	Reactive groups: 1

Topological Properties
Globularity: 0.102751	Sterimol/B1: 2.53552	Sterimol/B2: 2.55552	Sterimol/B3: 5.23943
Sterimol/B4: 13.1733	Sterimol/L: 15.8556

Surface and Volume Properties
Accessible surface: 674.21	Positive charged surface: 492.674	Negative charged surface: 176.684	Volume: 379.5
Hydrophobic surface: 591.24	Hydrophilic surface: 82.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01177255
COMGENEX-ZINC06669062