MMsINC Database Search


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MMsINC code: MMs02612044

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H23N5O2/c29-23(18-7-4-9-24-15-18)28-10-8-20-19(16-28)22(27-11-13-30-14-12-27)26-21(25-20)17-5-2-1-3-6-17/h1-7,9,15H,8,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.406 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -4.39024	SlogP: 2.84007	Reactive groups: 0

Topological Properties
Globularity: 0.122543	Sterimol/B1: 3.38177	Sterimol/B2: 5.02274	Sterimol/B3: 5.27457
Sterimol/B4: 6.60649	Sterimol/L: 16.7393

Surface and Volume Properties
Accessible surface: 647.033	Positive charged surface: 454.888	Negative charged surface: 186.609	Volume: 383.125
Hydrophobic surface: 565.057	Hydrophilic surface: 81.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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.