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MMsINC code: MMs00895398

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCCN1CCCC1

InChI:

InChI=1/C20H29N3O3/c1-26-18-7-5-16(6-8-18)14-23-15-17(13-19(23)24)20(25)21-9-4-12-22-10-2-3-11-22/h5-8,17H,2-4,9-15H2,1H3,(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.451 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -2.08725	SlogP: 1.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0364085	Sterimol/B1: 2.29918	Sterimol/B2: 3.64144	Sterimol/B3: 3.96669
Sterimol/B4: 8.00395	Sterimol/L: 20.359

Surface and Volume Properties
Accessible surface: 686.112	Positive charged surface: 534.076	Negative charged surface: 152.036	Volume: 366.5
Hydrophobic surface: 587.116	Hydrophilic surface: 98.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00895399
CHEMDIV-ZINC02940819