MMsINC Database Search


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MMsINC code: MMs03427364

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C1NC(C)=C(CCC)C(Cc2cc(cc(c2)C)C)=C1N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.037 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -4.79413	SlogP: 3.86551	Reactive groups: 0

Topological Properties
Globularity: 0.250255	Sterimol/B1: 2.53798	Sterimol/B2: 4.46847	Sterimol/B3: 5.90798
Sterimol/B4: 7.87787	Sterimol/L: 12.7738

Surface and Volume Properties
Accessible surface: 562.311	Positive charged surface: 390.177	Negative charged surface: 172.134	Volume: 337.875
Hydrophobic surface: 480.715	Hydrophilic surface: 81.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.