MMsINC Database Search


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MMsINC code: MMs00944990

Type: Neutral
Formula: C₂₄H₂₄N₂O

SMILES:

Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O/c1-16-7-11-18(12-8-16)21-15-22(20-5-3-4-6-23(20)27)26-24(25-21)19-13-9-17(2)10-14-19/h3-14,22,24,26-27H,15H2,1-2H3/t22-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5049 kcal/mol

Physical Properties
Molecular Weight: 356.469 g/mol	logS: -5.58468	SlogP: 5.42254	Reactive groups: 0

Topological Properties
Globularity: 0.132953	Sterimol/B1: 2.25486	Sterimol/B2: 2.84601	Sterimol/B3: 5.64593
Sterimol/B4: 11.6908	Sterimol/L: 14.7491

Surface and Volume Properties
Accessible surface: 641.104	Positive charged surface: 386.771	Negative charged surface: 254.333	Volume: 367.875
Hydrophobic surface: 584.558	Hydrophilic surface: 56.546

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

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.