MMsINC Database Search


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MMsINC code: MMs01163134

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1cc(ccc1)C)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H25N5O/c1-16-8-7-11-18(14-16)24-23(29)28-13-12-20-19(15-28)22(27(2)3)26-21(25-20)17-9-5-4-6-10-17/h4-11,14H,12-13,15H2,1-3H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.551 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.728	SlogP: 4.37459	Reactive groups: 0

Topological Properties
Globularity: 0.0566937	Sterimol/B1: 2.74249	Sterimol/B2: 3.78213	Sterimol/B3: 5.08525
Sterimol/B4: 8.07673	Sterimol/L: 19.6593

Surface and Volume Properties
Accessible surface: 688.926	Positive charged surface: 474.123	Negative charged surface: 209.313	Volume: 384.375
Hydrophobic surface: 636.465	Hydrophilic surface: 52.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.