MMsINC Database Search


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MMsINC code: MMs01779093

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)NCCc1ccccc1)C

InChI:

InChI=1/C18H23N5O2/c1-3-4-12-23-14-15(22(2)18(25)21-16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.83534 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -4.06609	SlogP: 2.90377	Reactive groups: 0

Topological Properties
Globularity: 0.0719905	Sterimol/B1: 2.45367	Sterimol/B2: 2.82766	Sterimol/B3: 4.69481
Sterimol/B4: 11.1858	Sterimol/L: 15.9066

Surface and Volume Properties
Accessible surface: 634.073	Positive charged surface: 443.938	Negative charged surface: 190.135	Volume: 334.25
Hydrophobic surface: 462.108	Hydrophilic surface: 171.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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.