MMsINC Database Search


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MMsINC code: MMs00595011

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(C(=O)C(C(=O)Nc1cc(N(C)C)ccc1C)C1CCCCC1)CC

InChI:

InChI=1/C20H30N2O3/c1-5-25-20(24)18(15-9-7-6-8-10-15)19(23)21-17-13-16(22(3)4)12-11-14(17)2/h11-13,15,18H,5-10H2,1-4H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1527 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -4.96798	SlogP: 3.75912	Reactive groups: 0

Topological Properties
Globularity: 0.0838441	Sterimol/B1: 2.45131	Sterimol/B2: 3.00224	Sterimol/B3: 5.23978
Sterimol/B4: 8.6823	Sterimol/L: 15.6572

Surface and Volume Properties
Accessible surface: 636.962	Positive charged surface: 488.21	Negative charged surface: 148.751	Volume: 357.875
Hydrophobic surface: 571.257	Hydrophilic surface: 65.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.