MMsINC Database Search


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MMsINC code: MMs01925070

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2ccc(cc2C)C)c2c1cc(cc2)C

InChI:

InChI=1/C23H25N5/c1-15-5-7-20(17(3)12-15)27-8-10-28(11-9-27)23-22-21(24-14-25-23)18-6-4-16(2)13-19(18)26-22/h4-7,12-14,26H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.388 kcal/mol

Physical Properties
Molecular Weight: 371.488 g/mol	logS: -5.61069	SlogP: 4.36296	Reactive groups: 0

Topological Properties
Globularity: 0.0483533	Sterimol/B1: 3.15402	Sterimol/B2: 3.29943	Sterimol/B3: 4.91063
Sterimol/B4: 8.21293	Sterimol/L: 19.362

Surface and Volume Properties
Accessible surface: 653.159	Positive charged surface: 449.984	Negative charged surface: 198.317	Volume: 373.375
Hydrophobic surface: 555.044	Hydrophilic surface: 98.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.