MMsINC Database Search


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MMsINC code: MMs00330402

Type: Neutral
Formula: C₁₈H₂₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CCCCC1CC)C

InChI:

InChI=1/C18H29N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96984 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -2.20371	SlogP: 3.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0972096	Sterimol/B1: 2.27762	Sterimol/B2: 3.63796	Sterimol/B3: 3.7085
Sterimol/B4: 9.67369	Sterimol/L: 15.1201

Surface and Volume Properties
Accessible surface: 604.662	Positive charged surface: 483.538	Negative charged surface: 121.123	Volume: 348.25
Hydrophobic surface: 478.098	Hydrophilic surface: 126.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00330403
ASINEX-ZINC04385775