MMsINC Database Search


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MMsINC code: MMs01859283

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2cc(ccc2C)C)c2c1cc(cc2)C

InChI:

InChI=1/C23H25N5/c1-15-5-7-18-19(12-15)26-22-21(18)24-14-25-23(22)28-10-8-27(9-11-28)20-13-16(2)4-6-17(20)3/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)=176.489 kcal/mol

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

Topological Properties
Globularity: 0.0678105	Sterimol/B1: 2.17713	Sterimol/B2: 4.00055	Sterimol/B3: 4.69008
Sterimol/B4: 9.03088	Sterimol/L: 18.1515

Surface and Volume Properties
Accessible surface: 661.985	Positive charged surface: 449.138	Negative charged surface: 207.834	Volume: 375
Hydrophobic surface: 564.745	Hydrophilic surface: 97.24

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.