MMsINC Database Search


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MMsINC code: MMs01249649

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(CCNC(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)C

InChI:

InChI=1/C21H21N5O2/c1-28-12-11-23-21(27)17-18-20(25-16-10-6-5-9-15(16)24-18)26(19(17)22)13-14-7-3-2-4-8-14/h2-10H,11-13,22H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.301 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -4.63522	SlogP: 2.8576	Reactive groups: 0

Topological Properties
Globularity: 0.223865	Sterimol/B1: 2.21564	Sterimol/B2: 6.96003	Sterimol/B3: 7.09847
Sterimol/B4: 7.47169	Sterimol/L: 14.0552

Surface and Volume Properties
Accessible surface: 663.153	Positive charged surface: 442.981	Negative charged surface: 220.172	Volume: 362.625
Hydrophobic surface: 530.891	Hydrophilic surface: 132.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.