MMsINC Database Search


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MMsINC code: MMs03427394

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)CCC)=C1N(C)C

InChI:

InChI=1/C20H28N2O/c1-6-9-15-10-8-11-16(12-15)13-18-17(7-2)14(3)21-20(23)19(18)22(4)5/h8,10-12H,6-7,9,13H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.577 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -4.83543	SlogP: 3.81104	Reactive groups: 0

Topological Properties
Globularity: 0.157418	Sterimol/B1: 3.74559	Sterimol/B2: 4.46382	Sterimol/B3: 5.13082
Sterimol/B4: 5.88134	Sterimol/L: 15.0937

Surface and Volume Properties
Accessible surface: 572.607	Positive charged surface: 402.248	Negative charged surface: 170.358	Volume: 337.625
Hydrophobic surface: 470.714	Hydrophilic surface: 101.893

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.