MMsINC Database Search


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MMsINC code: MMs00122922

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)NCCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4892 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.57032	SlogP: 2.85587	Reactive groups: 0

Topological Properties
Globularity: 0.0645209	Sterimol/B1: 2.37384	Sterimol/B2: 2.56828	Sterimol/B3: 4.87535
Sterimol/B4: 8.89958	Sterimol/L: 17.2784

Surface and Volume Properties
Accessible surface: 612.305	Positive charged surface: 435.487	Negative charged surface: 176.818	Volume: 334.75
Hydrophobic surface: 476.543	Hydrophilic surface: 135.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.