MMsINC Database Search


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MMsINC code: MMs02612262

Type: Neutral
Formula: C₂₂H₃₁N₃O₂

SMILES:

O=C(N1CCC(N(C(=O)CC)c2cc3cc([nH]c3cc2)C(C)(C)C)CC1)C

InChI:

InChI=1/C22H31N3O2/c1-6-21(27)25(17-9-11-24(12-10-17)15(2)26)18-7-8-19-16(13-18)14-20(23-19)22(3,4)5/h7-8,13-14,17,23H,6,9-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.786 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -3.52503	SlogP: 4.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0619839	Sterimol/B1: 2.08778	Sterimol/B2: 3.45061	Sterimol/B3: 4.13661
Sterimol/B4: 11.145	Sterimol/L: 16.3341

Surface and Volume Properties
Accessible surface: 656.252	Positive charged surface: 445.367	Negative charged surface: 205.473	Volume: 378.625
Hydrophobic surface: 511.377	Hydrophilic surface: 144.875

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.