MMsINC Database Search


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MMsINC code: MMs00210388

Type: Neutral
Formula: C₁₈H₂₀N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(N(C(=O)C)C)cc1)C

InChI:

InChI=1/C18H20N6O4/c1-11(25)21(2)13-7-5-12(6-8-13)20-14(26)9-24-10-19-16-15(24)17(27)23(4)18(28)22(16)3/h5-8,10H,9H2,1-4H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4701 kcal/mol

Physical Properties
Molecular Weight: 384.396 g/mol	logS: -2.78822	SlogP: 1.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0934812	Sterimol/B1: 3.04915	Sterimol/B2: 3.84283	Sterimol/B3: 5.0932
Sterimol/B4: 7.19164	Sterimol/L: 17.9962

Surface and Volume Properties
Accessible surface: 644.723	Positive charged surface: 475.235	Negative charged surface: 169.488	Volume: 348.75
Hydrophobic surface: 486.411	Hydrophilic surface: 158.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.