MMsINC Database Search


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MMsINC code: MMs00602513

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)NC1CCCCC1

InChI:

InChI=1/C15H21N3O3/c1-21-13-9-5-6-11(10-13)14(19)17-18-15(20)16-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,17,19)(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7117 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.17824	SlogP: 1.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0307731	Sterimol/B1: 3.29491	Sterimol/B2: 3.46594	Sterimol/B3: 3.59489
Sterimol/B4: 5.36903	Sterimol/L: 18.2159

Surface and Volume Properties
Accessible surface: 556.249	Positive charged surface: 386.622	Negative charged surface: 169.627	Volume: 284.75
Hydrophobic surface: 433.928	Hydrophilic surface: 122.321

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.