MMsINC Database Search


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MMsINC code: MMs02782138

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1ncccc1)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C24H24N4O/c1-16-7-8-18-11-14-20(24(29)23(18)26-16)22(27-21-6-4-5-15-25-21)17-9-12-19(13-10-17)28(2)3/h4-15,22,29H,1-3H3,(H,25,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.676 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -4.23765	SlogP: 5.00682	Reactive groups: 0

Topological Properties
Globularity: 0.171015	Sterimol/B1: 2.35444	Sterimol/B2: 2.67455	Sterimol/B3: 5.75533
Sterimol/B4: 12.4995	Sterimol/L: 15.2613

Surface and Volume Properties
Accessible surface: 672.846	Positive charged surface: 462.334	Negative charged surface: 205.928	Volume: 385.5
Hydrophobic surface: 598.747	Hydrophilic surface: 74.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.