MMsINC Database Search


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MMsINC code: MMs01824638

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2cccc(C)c2C)c2cc(ccc12)C

InChI:

InChI=1/C23H25N5/c1-15-7-8-19-18(13-15)21-22(26-19)23(25-14-24-21)28-11-9-27(10-12-28)20-6-4-5-16(2)17(20)3/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)=180.502 kcal/mol

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

Topological Properties
Globularity: 0.0539448	Sterimol/B1: 3.52056	Sterimol/B2: 3.67923	Sterimol/B3: 4.69334
Sterimol/B4: 6.8183	Sterimol/L: 19.9524

Surface and Volume Properties
Accessible surface: 653.728	Positive charged surface: 440.496	Negative charged surface: 207.604	Volume: 373.25
Hydrophobic surface: 555.816	Hydrophilic surface: 97.912

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.