MMsINC Database Search


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MMsINC code: MMs01005857

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(NCc1ncccc1)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C18H21N5O/c1-2-12-23-16(22-15-7-5-11-20-18(15)23)8-9-17(24)21-13-14-6-3-4-10-19-14/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3159 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -2.79051	SlogP: 3.01807	Reactive groups: 0

Topological Properties
Globularity: 0.0670105	Sterimol/B1: 2.20047	Sterimol/B2: 3.7509	Sterimol/B3: 4.08797
Sterimol/B4: 9.2594	Sterimol/L: 17.8301

Surface and Volume Properties
Accessible surface: 618.27	Positive charged surface: 441.039	Negative charged surface: 177.231	Volume: 325
Hydrophobic surface: 500.159	Hydrophilic surface: 118.111

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.