MMsINC Database Search


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MMsINC code: MMs01363072

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C20H30N2O3/c1-4-22(5-2)17-12-10-16(11-13-17)20(24)25-14-19(23)21-18-9-7-6-8-15(18)3/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,23)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0489 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -4.19392	SlogP: 3.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0423305	Sterimol/B1: 2.55422	Sterimol/B2: 2.5669	Sterimol/B3: 5.46937
Sterimol/B4: 7.07475	Sterimol/L: 19.8258

Surface and Volume Properties
Accessible surface: 671.687	Positive charged surface: 474.541	Negative charged surface: 197.146	Volume: 360.375
Hydrophobic surface: 514.935	Hydrophilic surface: 156.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.