MMsINC Database Search


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MMsINC code: MMs00028827

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H20N4O3/c1-18(2)12-5-3-11(4-6-12)16(23)19-7-8-20-13(10-19)15(22)17-9-14(20)21/h3-6,13H,7-10H2,1-2H3,(H,17,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.437 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -1.88926	SlogP: -0.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0971943	Sterimol/B1: 2.47612	Sterimol/B2: 3.32009	Sterimol/B3: 4.66478
Sterimol/B4: 6.46164	Sterimol/L: 15.2876

Surface and Volume Properties
Accessible surface: 527.952	Positive charged surface: 405.938	Negative charged surface: 122.013	Volume: 294.875
Hydrophobic surface: 378.16	Hydrophilic surface: 149.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.