MMsINC Database Search


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MMsINC code: MMs01633164

Type: Neutral
Formula: C₂₀H₂₉N₃O₄

SMILES:

Oc1ccccc1N1CCN(CC1)CC(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H29N3O4/c1-2-27-20(26)16-7-9-23(10-8-16)19(25)15-21-11-13-22(14-12-21)17-5-3-4-6-18(17)24/h3-6,16,24H,2,7-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.753 kcal/mol

Physical Properties
Molecular Weight: 375.469 g/mol	logS: -2.10789	SlogP: 1.3159	Reactive groups: 0

Topological Properties
Globularity: 0.0516591	Sterimol/B1: 2.63957	Sterimol/B2: 4.01782	Sterimol/B3: 4.02632
Sterimol/B4: 6.67164	Sterimol/L: 21.624

Surface and Volume Properties
Accessible surface: 668.677	Positive charged surface: 510.704	Negative charged surface: 157.973	Volume: 367.5
Hydrophobic surface: 535.516	Hydrophilic surface: 133.161

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

MMs01633165
ENAMINE-ZINC05688418