MMsINC Database Search


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MMsINC code: MMs02625929

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)N1CCC(CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3242 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -3.99474	SlogP: 2.6133	Reactive groups: 0

Topological Properties
Globularity: 0.0563162	Sterimol/B1: 2.28186	Sterimol/B2: 2.45684	Sterimol/B3: 4.97412
Sterimol/B4: 7.68711	Sterimol/L: 17.2332

Surface and Volume Properties
Accessible surface: 569.648	Positive charged surface: 414.56	Negative charged surface: 155.088	Volume: 297.75
Hydrophobic surface: 392.708	Hydrophilic surface: 176.94

Pharmacophoric Properties
Hydrogen bond donors: 3	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.