MMsINC Database Search


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MMsINC code: MMs00188577

Type: Neutral
Formula: C₂₀H₃₀N₄O₂

SMILES:

O=C(NC1CCCCC1)Nc1cc(NC(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C20H30N4O2/c25-19(21-15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(26)22-16-10-5-2-6-11-16/h7,12-16H,1-6,8-11H2,(H2,21,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4297 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -4.41378	SlogP: 4.595	Reactive groups: 0

Topological Properties
Globularity: 0.0465617	Sterimol/B1: 2.35521	Sterimol/B2: 2.98243	Sterimol/B3: 4.41204
Sterimol/B4: 8.92322	Sterimol/L: 19.0196

Surface and Volume Properties
Accessible surface: 674.708	Positive charged surface: 509.983	Negative charged surface: 164.725	Volume: 362.75
Hydrophobic surface: 557.844	Hydrophilic surface: 116.864

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.