MMsINC Database Search


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MMsINC code: MMs02630925

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H28N2O/c1-5-16(4)17-8-12-19(13-9-17)22-21(24)18-10-14-20(15-11-18)23(6-2)7-3/h8-16H,5-7H2,1-4H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.614 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -5.95628	SlogP: 5.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0300487	Sterimol/B1: 3.11169	Sterimol/B2: 3.26036	Sterimol/B3: 3.88096
Sterimol/B4: 5.56518	Sterimol/L: 19.2033

Surface and Volume Properties
Accessible surface: 634.906	Positive charged surface: 421.814	Negative charged surface: 213.091	Volume: 352.75
Hydrophobic surface: 494.211	Hydrophilic surface: 140.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.