MMsINC Database Search


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MMsINC code: MMs00997323

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NCCCOC)C

InChI:

InChI=1/C18H23N5O3/c1-21-15-14(16(24)22(2)18(21)25)23(12-13-8-5-4-6-9-13)17(20-15)19-10-7-11-26-3/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.64616 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -3.19884	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.0656492	Sterimol/B1: 2.33829	Sterimol/B2: 2.56024	Sterimol/B3: 4.81528
Sterimol/B4: 10.7869	Sterimol/L: 17.45

Surface and Volume Properties
Accessible surface: 632.983	Positive charged surface: 494.661	Negative charged surface: 138.322	Volume: 344.5
Hydrophobic surface: 523.869	Hydrophilic surface: 109.114

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.