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MMsINC code: MMs02389578

Type: Neutral
Formula: C₂₀H₃₅N₃O₃

SMILES:

O(C(=O)c1ccc(NC(CN(CC)CC)CO)cc1)CCN(CC)CC

InChI:

InChI=1/C20H35N3O3/c1-5-22(6-2)13-14-26-20(25)17-9-11-18(12-10-17)21-19(16-24)15-23(7-3)8-4/h9-12,19,21,24H,5-8,13-16H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.283 kcal/mol

Physical Properties
Molecular Weight: 365.518 g/mol	logS: -2.46515	SlogP: 2.2998	Reactive groups: 0

Topological Properties
Globularity: 0.110454	Sterimol/B1: 3.08514	Sterimol/B2: 3.32255	Sterimol/B3: 6.08583
Sterimol/B4: 7.37109	Sterimol/L: 16.9158

Surface and Volume Properties
Accessible surface: 707.028	Positive charged surface: 525.737	Negative charged surface: 181.292	Volume: 387.875
Hydrophobic surface: 538.249	Hydrophilic surface: 168.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02389579
NCID-ZINC04523099