MMsINC Database Search


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MMsINC code: MMs01137693

Type: Neutral
Formula: C₂₁H₃₀N₄O₄

SMILES:

O(C(=O)CNC(=O)Nc1cc(C(=O)N2CCCC2)c(N2CCCCC2)cc1)CC

InChI:

InChI=1/C21H30N4O4/c1-2-29-19(26)15-22-21(28)23-16-8-9-18(24-10-4-3-5-11-24)17(14-16)20(27)25-12-6-7-13-25/h8-9,14H,2-7,10-13,15H2,1H3,(H2,22,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.602 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -3.43765	SlogP: 2.5975	Reactive groups: 1

Topological Properties
Globularity: 0.03453	Sterimol/B1: 3.32	Sterimol/B2: 3.78245	Sterimol/B3: 5.02432
Sterimol/B4: 7.68091	Sterimol/L: 20.5604

Surface and Volume Properties
Accessible surface: 717.058	Positive charged surface: 555.538	Negative charged surface: 161.52	Volume: 393
Hydrophobic surface: 552.377	Hydrophilic surface: 164.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.