MMsINC Database Search


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MMsINC code: MMs01823048

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O(C)c1cc2c3ncnc(N4CCN(CC4)c4cccc(C)c4C)c3[nH]c2cc1

InChI:

InChI=1/C23H25N5O/c1-15-5-4-6-20(16(15)2)27-9-11-28(12-10-27)23-22-21(24-14-25-23)18-13-17(29-3)7-8-19(18)26-22/h4-8,13-14,26H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.426 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.18715	SlogP: 4.06314	Reactive groups: 0

Topological Properties
Globularity: 0.0502554	Sterimol/B1: 2.79434	Sterimol/B2: 3.35341	Sterimol/B3: 5.52989
Sterimol/B4: 7.04841	Sterimol/L: 20.7166

Surface and Volume Properties
Accessible surface: 670.082	Positive charged surface: 475.025	Negative charged surface: 189.361	Volume: 381
Hydrophobic surface: 559.822	Hydrophilic surface: 110.26

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.