MMsINC Database Search


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MMsINC code: MMs01953339

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O1CCC(N(C(C)c2ccccc2)C(=O)N2CCOCC2)CC1(C)C

InChI:

InChI=1/C20H30N2O3/c1-16(17-7-5-4-6-8-17)22(18-9-12-25-20(2,3)15-18)19(23)21-10-13-24-14-11-21/h4-8,16,18H,9-15H2,1-3H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.129 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -3.12838	SlogP: 3.5549	Reactive groups: 0

Topological Properties
Globularity: 0.230992	Sterimol/B1: 2.30771	Sterimol/B2: 5.54617	Sterimol/B3: 6.06231
Sterimol/B4: 6.33509	Sterimol/L: 13.5148

Surface and Volume Properties
Accessible surface: 554.305	Positive charged surface: 396.636	Negative charged surface: 157.669	Volume: 346.25
Hydrophobic surface: 463.831	Hydrophilic surface: 90.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.