MMsINC Database Search


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MMsINC code: MMs02612055

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1)c1cccnc1

InChI:

InChI=1/C23H23N5O/c29-23(18-9-6-11-24-15-18)28-14-10-20-19(16-28)22(27-12-4-5-13-27)26-21(25-20)17-7-2-1-3-8-17/h1-3,6-9,11,15H,4-5,10,12-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.625 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.65114	SlogP: 3.60367	Reactive groups: 0

Topological Properties
Globularity: 0.106987	Sterimol/B1: 3.31181	Sterimol/B2: 4.77997	Sterimol/B3: 5.02257
Sterimol/B4: 6.93593	Sterimol/L: 16.7218

Surface and Volume Properties
Accessible surface: 637.825	Positive charged surface: 438.27	Negative charged surface: 193.74	Volume: 372.125
Hydrophobic surface: 564.569	Hydrophilic surface: 73.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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.