MMsINC Database Search


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MMsINC code: MMs00094109

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

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

InChI:

InChI=1/C20H24N2O/c1-13(2)20-21-17(15-10-8-14(3)9-11-15)12-18(22-20)16-6-4-5-7-19(16)23/h4-11,13,18,20,22-23H,12H2,1-3H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8141 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.07361	SlogP: 4.30192	Reactive groups: 0

Topological Properties
Globularity: 0.0671177	Sterimol/B1: 3.22151	Sterimol/B2: 4.11797	Sterimol/B3: 4.13779
Sterimol/B4: 8.16347	Sterimol/L: 15.5286

Surface and Volume Properties
Accessible surface: 581.662	Positive charged surface: 360.847	Negative charged surface: 220.815	Volume: 325.75
Hydrophobic surface: 489.612	Hydrophilic surface: 92.05

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.