MMsINC Database Search


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MMsINC code: MMs02887294

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C(=O)C(NC(=O)NCc1ncccc1)Cc1ccccc1)C

InChI:

InChI=1/C17H19N3O3/c1-23-16(21)15(11-13-7-3-2-4-8-13)20-17(22)19-12-14-9-5-6-10-18-14/h2-10,15H,11-12H2,1H3,(H2,19,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3131 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.50455	SlogP: 1.93147	Reactive groups: 1

Topological Properties
Globularity: 0.0740401	Sterimol/B1: 2.0914	Sterimol/B2: 3.42976	Sterimol/B3: 3.56915
Sterimol/B4: 10.7955	Sterimol/L: 15.3268

Surface and Volume Properties
Accessible surface: 605.383	Positive charged surface: 402.673	Negative charged surface: 202.711	Volume: 304.125
Hydrophobic surface: 505.236	Hydrophilic surface: 100.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.