MMsINC Database Search


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MMsINC code: MMs00340997

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NCCCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5391 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.61841	SlogP: 1.6401	Reactive groups: 0

Topological Properties
Globularity: 0.00539338	Sterimol/B1: 2.37759	Sterimol/B2: 2.37865	Sterimol/B3: 2.57384
Sterimol/B4: 7.0667	Sterimol/L: 19.4556

Surface and Volume Properties
Accessible surface: 608.574	Positive charged surface: 422.138	Negative charged surface: 186.436	Volume: 307.125
Hydrophobic surface: 503.07	Hydrophilic surface: 105.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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.