MMsINC Database Search


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MMsINC code: MMs01159567

Type: Neutral
Formula: C₂₁H₃₀N₄O₄

SMILES:

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

InChI:

InChI=1/C21H30N4O4/c1-2-29-19(26)15-22-21(28)23-16-8-9-18(24-10-6-7-11-24)17(14-16)20(27)25-12-4-3-5-13-25/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)=125.618 kcal/mol

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

Topological Properties
Globularity: 0.0514632	Sterimol/B1: 2.87431	Sterimol/B2: 4.35559	Sterimol/B3: 6.30393
Sterimol/B4: 6.43042	Sterimol/L: 19.4952

Surface and Volume Properties
Accessible surface: 709.169	Positive charged surface: 543.784	Negative charged surface: 165.385	Volume: 390.375
Hydrophobic surface: 534.839	Hydrophilic surface: 174.33

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.