MMsINC Database Search


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MMsINC code: MMs00458705

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

OC=1c2c3n(c4CCCCc4c3ccc2)C(=O)C=1CCCCCC

InChI:

InChI=1/C21H25NO2/c1-2-3-4-5-10-17-20(23)16-12-8-11-15-14-9-6-7-13-18(14)22(19(15)16)21(17)24/h8,11-12,23H,2-7,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8818 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.94026	SlogP: 5.41334	Reactive groups: 0

Topological Properties
Globularity: 0.0477347	Sterimol/B1: 2.24128	Sterimol/B2: 4.44283	Sterimol/B3: 4.82266
Sterimol/B4: 7.06969	Sterimol/L: 17.4595

Surface and Volume Properties
Accessible surface: 593.8	Positive charged surface: 430.742	Negative charged surface: 157.676	Volume: 331.5
Hydrophobic surface: 508.22	Hydrophilic surface: 85.58

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.