MMsINC Database Search


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MMsINC code: MMs00709806

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H24N4O/c1-16-12-14-25-21(15-16)27-22(18-6-9-19(10-7-18)28(2)3)20-11-8-17-5-4-13-26-23(17)24(20)29/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)=122.74 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -4.39818	SlogP: 5.00682	Reactive groups: 0

Topological Properties
Globularity: 0.167599	Sterimol/B1: 2.33709	Sterimol/B2: 4.02166	Sterimol/B3: 6.02826
Sterimol/B4: 9.95147	Sterimol/L: 15.7861

Surface and Volume Properties
Accessible surface: 667.023	Positive charged surface: 474.718	Negative charged surface: 187.302	Volume: 387.125
Hydrophobic surface: 591.176	Hydrophilic surface: 75.847

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.