MMsINC Database Search


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MMsINC code: MMs01186887

Type: Neutral
Formula: C₂₂H₃₁N₃O

SMILES:

O=C(N(Cc1cc(N)ccc1N(C)C)CCC)C(CC)c1ccccc1

InChI:

InChI=1/C22H31N3O/c1-5-14-25(16-18-15-19(23)12-13-21(18)24(3)4)22(26)20(6-2)17-10-8-7-9-11-17/h7-13,15,20H,5-6,14,16,23H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.539 kcal/mol

Physical Properties
Molecular Weight: 353.51 g/mol	logS: -4.14865	SlogP: 4.5336	Reactive groups: 0

Topological Properties
Globularity: 0.170189	Sterimol/B1: 2.18317	Sterimol/B2: 3.57075	Sterimol/B3: 5.37242
Sterimol/B4: 10.0298	Sterimol/L: 15.7442

Surface and Volume Properties
Accessible surface: 616.152	Positive charged surface: 435.529	Negative charged surface: 180.623	Volume: 380.5
Hydrophobic surface: 501.449	Hydrophilic surface: 114.703

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.