MMsINC Database Search


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MMsINC code: MMs00842562

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H28N2O2/c1-15(2)22-18(8-9-19(22)23)20(24)21-12-10-17(11-13-21)14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.683 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.38218	SlogP: 2.86707	Reactive groups: 0

Topological Properties
Globularity: 0.0758508	Sterimol/B1: 2.10988	Sterimol/B2: 3.66665	Sterimol/B3: 5.27098
Sterimol/B4: 5.61032	Sterimol/L: 16.7649

Surface and Volume Properties
Accessible surface: 591.362	Positive charged surface: 407.265	Negative charged surface: 184.097	Volume: 339.75
Hydrophobic surface: 506.29	Hydrophilic surface: 85.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.