MMsINC Database Search


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MMsINC code: MMs00269379

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O(C)c1ccc(cc1)CCn1c2c(nc1NCCCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C18H23N5O4/c1-22-15-14(16(25)21-18(22)26)23(17(20-15)19-9-3-11-24)10-8-12-4-6-13(27-2)7-5-12/h4-7,24H,3,8-11H2,1-2H3,(H,19,20)(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.60973 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -3.0715	SlogP: 1.49467	Reactive groups: 0

Topological Properties
Globularity: 0.0238369	Sterimol/B1: 2.55696	Sterimol/B2: 2.97738	Sterimol/B3: 4.41816
Sterimol/B4: 10.4709	Sterimol/L: 17.5193

Surface and Volume Properties
Accessible surface: 654.558	Positive charged surface: 489.769	Negative charged surface: 164.789	Volume: 346.25
Hydrophobic surface: 449.774	Hydrophilic surface: 204.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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.