MMsINC Database Search


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MMsINC code: MMs01554768

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(n1c2c(nc1)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C18H21N5O4/c1-11(16(24)19-9-12-5-7-13(27-4)8-6-12)23-10-20-15-14(23)17(25)22(3)18(26)21(15)2/h5-8,10-11H,9H2,1-4H3,(H,19,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9081 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -3.00639	SlogP: 1.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0445802	Sterimol/B1: 2.2692	Sterimol/B2: 3.22183	Sterimol/B3: 5.64333
Sterimol/B4: 6.60715	Sterimol/L: 19.4052

Surface and Volume Properties
Accessible surface: 645.051	Positive charged surface: 473.994	Negative charged surface: 171.057	Volume: 342
Hydrophobic surface: 482.947	Hydrophilic surface: 162.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.