MMsINC Database Search


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MMsINC code: MMs03463363

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c(cc1)-c1ccccc1

InChI:

InChI=1/C23H27N5O/c1-17(2)25-20-9-6-12-24-22(20)27-13-15-28(16-14-27)23(29)21-11-10-19(26-21)18-7-4-3-5-8-18/h3-12,17,25-26H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.843 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -3.79093	SlogP: 3.8594	Reactive groups: 0

Topological Properties
Globularity: 0.102833	Sterimol/B1: 2.53652	Sterimol/B2: 2.60601	Sterimol/B3: 6.64311
Sterimol/B4: 8.42139	Sterimol/L: 17.9399

Surface and Volume Properties
Accessible surface: 695.019	Positive charged surface: 458.127	Negative charged surface: 236.892	Volume: 392.875
Hydrophobic surface: 584.613	Hydrophilic surface: 110.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.