MMsINC Database Search


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MMsINC code: MMs01857129

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(CC)c1cc2c3ncnc(N4CCN(CC4)c4ccc(OC)cc4)c3[nH]c2cc1

InChI:

InChI=1/C23H25N5O2/c1-3-30-18-8-9-20-19(14-18)21-22(26-20)23(25-15-24-21)28-12-10-27(11-13-28)16-4-6-17(29-2)7-5-16/h4-9,14-15,26H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.421 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.93035	SlogP: 3.845	Reactive groups: 0

Topological Properties
Globularity: 0.0213365	Sterimol/B1: 2.84971	Sterimol/B2: 3.24061	Sterimol/B3: 3.75272
Sterimol/B4: 7.59069	Sterimol/L: 23.2021

Surface and Volume Properties
Accessible surface: 688.445	Positive charged surface: 502.595	Negative charged surface: 180.315	Volume: 386.625
Hydrophobic surface: 547.975	Hydrophilic surface: 140.47

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.