MMsINC Database Search


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MMsINC code: MMs01183839

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1nccn1C)c1n(nc(c1)C)C

InChI:

InChI=1/C24H25N5O/c1-18-15-22(28(3)26-18)24(30)29(17-23-25-13-14-27(23)2)16-20-11-7-8-12-21(20)19-9-5-4-6-10-19/h4-15H,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.643 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -4.51361	SlogP: 5.22282	Reactive groups: 0

Topological Properties
Globularity: 0.31217	Sterimol/B1: 2.53769	Sterimol/B2: 2.74326	Sterimol/B3: 7.2139
Sterimol/B4: 8.43678	Sterimol/L: 13.546

Surface and Volume Properties
Accessible surface: 650.458	Positive charged surface: 423.757	Negative charged surface: 224.797	Volume: 398.25
Hydrophobic surface: 575.216	Hydrophilic surface: 75.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.