MMsINC Database Search


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MMsINC code: MMs00408001

Type: Neutral
Formula: C₁₈H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)NC1CCCCCCC1)C

InChI:

InChI=1/C18H27N5O3/c1-21-16-15(17(25)22(2)18(21)26)23(12-19-16)11-10-14(24)20-13-8-6-4-3-5-7-9-13/h12-13H,3-11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6218 kcal/mol

Physical Properties
Molecular Weight: 361.446 g/mol	logS: -3.2444	SlogP: 2.4105	Reactive groups: 0

Topological Properties
Globularity: 0.0453008	Sterimol/B1: 3.26047	Sterimol/B2: 3.73745	Sterimol/B3: 3.8915
Sterimol/B4: 6.24649	Sterimol/L: 18.2756

Surface and Volume Properties
Accessible surface: 622.442	Positive charged surface: 492.803	Negative charged surface: 129.639	Volume: 345.375
Hydrophobic surface: 496.578	Hydrophilic surface: 125.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.