MMsINC Database Search


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MMsINC code: MMs00321755

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCCN3CCc1ccccc1)C

InChI:

InChI=1/C18H21N5O2/c1-20-15-14(16(24)21(2)18(20)25)23-11-6-10-22(17(23)19-15)12-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3815 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.39746	SlogP: 2.24407	Reactive groups: 0

Topological Properties
Globularity: 0.0518473	Sterimol/B1: 2.3931	Sterimol/B2: 2.56674	Sterimol/B3: 4.09052
Sterimol/B4: 9.39134	Sterimol/L: 16.1491

Surface and Volume Properties
Accessible surface: 573.931	Positive charged surface: 422.073	Negative charged surface: 151.858	Volume: 319.5
Hydrophobic surface: 469.746	Hydrophilic surface: 104.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.