MMsINC Database Search


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MMsINC code: MMs00407940

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C18H21N5O3/c1-11-7-12(2)9-13(8-11)20-14(24)5-6-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h7-10H,5-6H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2894 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.51452	SlogP: 2.43694	Reactive groups: 0

Topological Properties
Globularity: 0.0556805	Sterimol/B1: 2.4766	Sterimol/B2: 3.14617	Sterimol/B3: 5.27497
Sterimol/B4: 6.49619	Sterimol/L: 18.6276

Surface and Volume Properties
Accessible surface: 627.597	Positive charged surface: 458.965	Negative charged surface: 168.632	Volume: 334
Hydrophobic surface: 497.397	Hydrophilic surface: 130.2

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.