MMsINC Database Search


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MMsINC code: MMs01751455

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(CC)c1cc2c3ncnc(N4CCC(CC4)C(=O)N)c3[nH]c2cc1

InChI:

InChI=1/C18H21N5O2/c1-2-25-12-3-4-14-13(9-12)15-16(22-14)18(21-10-20-15)23-7-5-11(6-8-23)17(19)24/h3-4,9-11,22H,2,5-8H2,1H3,(H2,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3151 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.5968	SlogP: 2.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0202315	Sterimol/B1: 2.89171	Sterimol/B2: 3.3775	Sterimol/B3: 3.8759
Sterimol/B4: 6.55848	Sterimol/L: 18.8735

Surface and Volume Properties
Accessible surface: 595.722	Positive charged surface: 425.872	Negative charged surface: 163.909	Volume: 318.875
Hydrophobic surface: 378.588	Hydrophilic surface: 217.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.