MMsINC Database Search


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MMsINC code: MMs01042222

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(NC(=O)CCCCCC)ccc3nc12)C

InChI:

InChI=1/C19H23N5O3/c1-4-5-6-7-8-15(25)20-12-9-10-13-14(11-12)22-17-16(21-13)18(26)24(3)19(27)23(17)2/h9-11H,4-8H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8199 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.9614	SlogP: 3.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0139154	Sterimol/B1: 2.56358	Sterimol/B2: 3.05563	Sterimol/B3: 3.46998
Sterimol/B4: 7.80394	Sterimol/L: 21.3948

Surface and Volume Properties
Accessible surface: 672.054	Positive charged surface: 503.915	Negative charged surface: 168.138	Volume: 351.375
Hydrophobic surface: 478.949	Hydrophilic surface: 193.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.