MMsINC Database Search


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MMsINC code: MMs02842096

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)CCNN1CCCCC1

InChI:

InChI=1/C21H28N2O/c1-18-10-12-20(13-11-18)21(19-8-4-2-5-9-19)24-17-14-22-23-15-6-3-7-16-23/h2,4-5,8-13,21-22H,3,6-7,14-17H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3271 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.85529	SlogP: 4.18702	Reactive groups: 0

Topological Properties
Globularity: 0.114898	Sterimol/B1: 2.39328	Sterimol/B2: 3.85286	Sterimol/B3: 5.0947
Sterimol/B4: 9.76552	Sterimol/L: 16.3703

Surface and Volume Properties
Accessible surface: 647.771	Positive charged surface: 456.764	Negative charged surface: 191.007	Volume: 354.375
Hydrophobic surface: 644.644	Hydrophilic surface: 3.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.