MMsINC Database Search


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MMsINC code: MMs02614712

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O(C)c1ccc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4476 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -3.98543	SlogP: 3.5884	Reactive groups: 0

Topological Properties
Globularity: 0.052715	Sterimol/B1: 2.22332	Sterimol/B2: 2.695	Sterimol/B3: 4.51665
Sterimol/B4: 10.0671	Sterimol/L: 16.8717

Surface and Volume Properties
Accessible surface: 654.886	Positive charged surface: 472.192	Negative charged surface: 172.835	Volume: 374.625
Hydrophobic surface: 537.686	Hydrophilic surface: 117.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.