MMsINC Database Search


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MMsINC code: MMs02682351

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C20H28N2O2/c1-15-8-10-16(11-9-15)14-22-18(23)12-13-20(22,2)19(24)21-17-6-4-3-5-7-17/h8-11,17H,3-7,12-14H2,1-2H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5436 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.10239	SlogP: 3.59142	Reactive groups: 0

Topological Properties
Globularity: 0.105823	Sterimol/B1: 3.60576	Sterimol/B2: 4.00031	Sterimol/B3: 4.64912
Sterimol/B4: 6.33595	Sterimol/L: 17.0479

Surface and Volume Properties
Accessible surface: 582.628	Positive charged surface: 399.416	Negative charged surface: 183.212	Volume: 342.5
Hydrophobic surface: 516.327	Hydrophilic surface: 66.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.