MMsINC Database Search


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MMsINC code: MMs01080302

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=C(Nc1cc(ccc1C)C)CCC(=O)N\N=C\c1[nH]ccc1

InChI:

InChI=1/C17H20N4O2/c1-12-5-6-13(2)15(10-12)20-16(22)7-8-17(23)21-19-11-14-4-3-9-18-14/h3-6,9-11,18H,7-8H2,1-2H3,(H,20,22)(H,21,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4992 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -2.76105	SlogP: 2.50054	Reactive groups: 0

Topological Properties
Globularity: 0.0090646	Sterimol/B1: 1.97437	Sterimol/B2: 2.35116	Sterimol/B3: 3.07997
Sterimol/B4: 7.65806	Sterimol/L: 20.7199

Surface and Volume Properties
Accessible surface: 613.675	Positive charged surface: 389.823	Negative charged surface: 223.852	Volume: 310.625
Hydrophobic surface: 444.958	Hydrophilic surface: 168.717

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