MMsINC Database Search


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MMsINC code: MMs03652263

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(N)c1cc(n(CC(C)C)c1C)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H30N2O/c1-5-6-7-8-17-9-11-18(12-10-17)20-13-19(21(22)24)16(4)23(20)14-15(2)3/h9-13,15H,5-8,14H2,1-4H3,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9916 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -5.94835	SlogP: 5.21749	Reactive groups: 0

Topological Properties
Globularity: 0.0524448	Sterimol/B1: 3.04261	Sterimol/B2: 4.38155	Sterimol/B3: 5.92915
Sterimol/B4: 6.2633	Sterimol/L: 18.1508

Surface and Volume Properties
Accessible surface: 636.261	Positive charged surface: 438.928	Negative charged surface: 197.333	Volume: 358.125
Hydrophobic surface: 471.613	Hydrophilic surface: 164.648

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.