MMsINC Database Search


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MMsINC code: MMs01427631

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(NCCC(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C18H21N5O2/c24-16(7-10-19-17(25)15-5-2-1-3-6-15)22-11-13-23(14-12-22)18-20-8-4-9-21-18/h1-6,8-9H,7,10-14H2,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.401 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -2.8547	SlogP: 0.9453	Reactive groups: 0

Topological Properties
Globularity: 0.0303645	Sterimol/B1: 2.98478	Sterimol/B2: 3.5179	Sterimol/B3: 3.9948
Sterimol/B4: 6.26426	Sterimol/L: 20.1753

Surface and Volume Properties
Accessible surface: 618.018	Positive charged surface: 445.704	Negative charged surface: 172.313	Volume: 327.875
Hydrophobic surface: 512.399	Hydrophilic surface: 105.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.