MMsINC Database Search


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MMsINC code: MMs03427329

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1NCCC

InChI:

InChI=1/C20H28N2O/c1-6-8-21-19-18(17(7-2)15(5)22-20(19)23)12-16-10-13(3)9-14(4)11-16/h9-11,21H,6-8,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9033 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -4.67694	SlogP: 3.91341	Reactive groups: 0

Topological Properties
Globularity: 0.148105	Sterimol/B1: 3.72926	Sterimol/B2: 4.0979	Sterimol/B3: 5.92747
Sterimol/B4: 6.51736	Sterimol/L: 13.9993

Surface and Volume Properties
Accessible surface: 581.5	Positive charged surface: 392.26	Negative charged surface: 189.241	Volume: 338.875
Hydrophobic surface: 480.634	Hydrophilic surface: 100.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.