MMsINC Database Search


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MMsINC code: MMs01681636

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1ncc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H29N3O2/c1-14(2)19(21(27)24-18-12-7-15(3)13-23-18)25-20(26)16-8-10-17(11-9-16)22(4,5)6/h7-14,19H,1-6H3,(H,25,26)(H,23,24,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.966 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -5.49136	SlogP: 4.08062	Reactive groups: 0

Topological Properties
Globularity: 0.0451204	Sterimol/B1: 2.4531	Sterimol/B2: 3.41492	Sterimol/B3: 4.12602
Sterimol/B4: 9.04393	Sterimol/L: 19.6208

Surface and Volume Properties
Accessible surface: 674.673	Positive charged surface: 439.671	Negative charged surface: 235.002	Volume: 379.625
Hydrophobic surface: 521.777	Hydrophilic surface: 152.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.