MMsINC Database Search


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MMsINC code: MMs00845834

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C(NC1CCCCC1)C1(N(C(=O)C)c2ccccc2)CCCCC1

InChI:

InChI=1/C21H30N2O2/c1-17(24)23(19-13-7-3-8-14-19)21(15-9-4-10-16-21)20(25)22-18-11-5-2-6-12-18/h3,7-8,13-14,18H,2,4-6,9-12,15-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.668 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.60319	SlogP: 4.1913	Reactive groups: 0

Topological Properties
Globularity: 0.204866	Sterimol/B1: 2.36861	Sterimol/B2: 5.4752	Sterimol/B3: 5.52904
Sterimol/B4: 6.5733	Sterimol/L: 14.4903

Surface and Volume Properties
Accessible surface: 563.04	Positive charged surface: 399.923	Negative charged surface: 163.117	Volume: 351
Hydrophobic surface: 524.675	Hydrophilic surface: 38.365

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.