MMsINC Database Search


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MMsINC code: MMs00132801

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O=C(NC1CCCCC1C)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C17H23N5O/c1-12-7-9-14(10-8-12)17-19-21-22(20-17)11-16(23)18-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,18,23)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4005 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -4.23453	SlogP: 2.60982	Reactive groups: 0

Topological Properties
Globularity: 0.038828	Sterimol/B1: 3.26694	Sterimol/B2: 3.81595	Sterimol/B3: 4.10538
Sterimol/B4: 5.18473	Sterimol/L: 18.418

Surface and Volume Properties
Accessible surface: 601.287	Positive charged surface: 382.634	Negative charged surface: 218.653	Volume: 313.5
Hydrophobic surface: 488.36	Hydrophilic surface: 112.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.