MMsINC Database Search


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MMsINC code: MMs00414971

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O=C(NNC(=O)c1ccncc1)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H22N6O2/c1-12-11-13(2)21-18(20-12)24-9-5-15(6-10-24)17(26)23-22-16(25)14-3-7-19-8-4-14/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.451 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -2.71935	SlogP: 1.16604	Reactive groups: 0

Topological Properties
Globularity: 0.0260897	Sterimol/B1: 2.43044	Sterimol/B2: 2.57322	Sterimol/B3: 4.15171
Sterimol/B4: 6.99418	Sterimol/L: 20.1164

Surface and Volume Properties
Accessible surface: 642.86	Positive charged surface: 457.829	Negative charged surface: 185.031	Volume: 338.75
Hydrophobic surface: 507.651	Hydrophilic surface: 135.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.