MMsINC Database Search


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MMsINC code: MMs02026705

Type: Neutral
Formula: C₁₇H₂₆N₄O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H26N4O3/c1-19(2)14-6-4-13(5-7-14)18-16(22)12-15(17(23)24)21-10-8-20(3)9-11-21/h4-7,15H,8-12H2,1-3H3,(H,18,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.354 kcal/mol

Physical Properties
Molecular Weight: 334.42 g/mol	logS: -1.33676	SlogP: 0.7818	Reactive groups: 0

Topological Properties
Globularity: 0.0838892	Sterimol/B1: 2.02117	Sterimol/B2: 3.28377	Sterimol/B3: 4.57762
Sterimol/B4: 8.6692	Sterimol/L: 16.2181

Surface and Volume Properties
Accessible surface: 600.775	Positive charged surface: 490.932	Negative charged surface: 109.843	Volume: 328
Hydrophobic surface: 496.099	Hydrophilic surface: 104.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02026706
IFLAB-ZINC04189775