MMsINC Database Search


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MMsINC code: MMs01166771

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H25N5O2/c1-27(2)22-17-15-28(23(29)25-19-11-7-8-12-20(19)30-3)14-13-18(17)24-21(26-22)16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.367 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -5.30446	SlogP: 4.07477	Reactive groups: 0

Topological Properties
Globularity: 0.0899552	Sterimol/B1: 2.25418	Sterimol/B2: 2.7839	Sterimol/B3: 6.38989
Sterimol/B4: 7.74166	Sterimol/L: 19.3473

Surface and Volume Properties
Accessible surface: 690.894	Positive charged surface: 499.522	Negative charged surface: 185.833	Volume: 390.5
Hydrophobic surface: 637.566	Hydrophilic surface: 53.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.