MMsINC Database Search


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MMsINC code: MMs01163168

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C24H26N4O/c1-4-27(3)23-20-16-28(24(29)19-12-10-17(2)11-13-19)15-14-21(20)25-22(26-23)18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.288 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -6.15803	SlogP: 4.37299	Reactive groups: 0

Topological Properties
Globularity: 0.12261	Sterimol/B1: 2.18935	Sterimol/B2: 2.20449	Sterimol/B3: 6.15527
Sterimol/B4: 9.46258	Sterimol/L: 18.0934

Surface and Volume Properties
Accessible surface: 666.578	Positive charged surface: 438.051	Negative charged surface: 222.9	Volume: 391.875
Hydrophobic surface: 591.528	Hydrophilic surface: 75.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.