MMsINC Database Search


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MMsINC code: MMs01173953

Type: Neutral
Formula: C₂₅H₂₉N₅O

SMILES:

O=C(Nc1ccc(cc1)CC)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H29N5O/c1-4-18-11-13-20(14-12-18)26-25(31)30-16-15-22-21(17-30)24(29(3)5-2)28-23(27-22)19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.857 kcal/mol

Physical Properties
Molecular Weight: 415.541 g/mol	logS: -6.57043	SlogP: 5.01864	Reactive groups: 0

Topological Properties
Globularity: 0.0542469	Sterimol/B1: 3.30738	Sterimol/B2: 4.98403	Sterimol/B3: 6.20052
Sterimol/B4: 6.5732	Sterimol/L: 21.4918

Surface and Volume Properties
Accessible surface: 733.604	Positive charged surface: 502.628	Negative charged surface: 225.866	Volume: 421.875
Hydrophobic surface: 631.731	Hydrophilic surface: 101.873

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.