MMsINC Database Search


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MMsINC code: MMs01184551

Type: Neutral
Formula: C₂₁H₃₁N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)CC(C)C)CC(C)C

InChI:

InChI=1/C21H31N3O/c1-16(2)12-21(25)24(13-17(3)4)15-20-22-10-11-23(20)14-19-9-7-6-8-18(19)5/h6-11,16-17H,12-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1539 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -3.96721	SlogP: 4.80332	Reactive groups: 0

Topological Properties
Globularity: 0.192398	Sterimol/B1: 2.98794	Sterimol/B2: 5.29079	Sterimol/B3: 6.1187
Sterimol/B4: 6.59129	Sterimol/L: 14.541

Surface and Volume Properties
Accessible surface: 621.187	Positive charged surface: 430.585	Negative charged surface: 190.603	Volume: 368.875
Hydrophobic surface: 506.796	Hydrophilic surface: 114.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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.