MMsINC Database Search


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MMsINC code: MMs01831136

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

O=C1N(CC(O)CO)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1)C

InChI:

InChI=1/C18H21N5O4/c1-20-15-14(16(26)23(18(20)27)10-13(25)11-24)22-9-5-8-21(17(22)19-15)12-6-3-2-4-7-12/h2-4,6-7,13,24-25H,5,8-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.415 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -2.98687	SlogP: 1.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0291886	Sterimol/B1: 2.05907	Sterimol/B2: 2.97325	Sterimol/B3: 3.32696
Sterimol/B4: 8.87558	Sterimol/L: 18.1131

Surface and Volume Properties
Accessible surface: 598.629	Positive charged surface: 429.397	Negative charged surface: 169.232	Volume: 335.875
Hydrophobic surface: 429.768	Hydrophilic surface: 168.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.