MMsINC Database Search


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MMsINC code: MMs01047578

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C(NC1CCC(CC1)C)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H28N2O/c1-3-22-14-16(18-6-4-5-7-19(18)22)10-13-20(23)21-17-11-8-15(2)9-12-17/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,21,23)/t15-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7818 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -3.97188	SlogP: 4.55507	Reactive groups: 0

Topological Properties
Globularity: 0.0746638	Sterimol/B1: 2.28753	Sterimol/B2: 3.64101	Sterimol/B3: 4.44592
Sterimol/B4: 7.94707	Sterimol/L: 16.2933

Surface and Volume Properties
Accessible surface: 613.648	Positive charged surface: 430.462	Negative charged surface: 178.369	Volume: 338.75
Hydrophobic surface: 528.046	Hydrophilic surface: 85.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.