MMsINC Database Search


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MMsINC code: MMs01815330

Type: Neutral
Formula: C₂₇H₂₆N₄O

SMILES:

O(C)c1ccccc1Cn1c2nc3c(nc2nc1-c1ccc(cc1)C(C)(C)C)cccc3

InChI:

InChI=1/C27H26N4O/c1-27(2,3)20-15-13-18(14-16-20)25-30-24-26(29-22-11-7-6-10-21(22)28-24)31(25)17-19-9-5-8-12-23(19)32-4/h5-16H,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.954 kcal/mol

Physical Properties
Molecular Weight: 422.532 g/mol	logS: -9.99543	SlogP: 6.2673	Reactive groups: 0

Topological Properties
Globularity: 0.0656868	Sterimol/B1: 2.49093	Sterimol/B2: 3.9972	Sterimol/B3: 4.72102
Sterimol/B4: 7.93313	Sterimol/L: 18.1637

Surface and Volume Properties
Accessible surface: 677.892	Positive charged surface: 430.932	Negative charged surface: 246.96	Volume: 426.25
Hydrophobic surface: 554.832	Hydrophilic surface: 123.06

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.